N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C125H138F7N35O13 — CID 167578801

IUPACN-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@@H]3CCC[C@@H]3F)c3ncccc23)nc2c(C(=O)N[C@@H]3CCC[C@@H]3O)cnn12.CNc1cc(-c2cn([C@@H]3CCC[C@@H]3F)c3ncccc23)nc2c(C(=O)N[C@H]3CCC[C@H]3O)cnn12.CNc1cc(-c2cn([C@H]3CCOC[C@@H]3F)c3ncccc23)nc2c(C(=O)NC3CCC[C@H]3O)cnn12.CNc1cc(-c2cn([C@H]3CCOC[C@H]3OC)c3ncccc23)nc2c(C(=O)N[C@@H]3CCC3(F)F)cnn12.CNc1cc(-c2cn([C@H]3CCOC[C@H]3OC)c3ncccc23)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12
InChIInChI=1S/2C25H27F2N7O3.C25H28FN7O3.2C25H28FN7O2/c2*1-28-21-10-17(31-23-15(11-30-34(21)23)24(35)32-20-5-7-25(20,26)27)16-12-33(22-14(16)4-3-8-29-22)18-6-9-37-13-19(18)36-2;1-27-22-10-19(30-24-15(11-29-33(22)24)25(35)31-18-5-2-6-21(18)34)16-12-32(20-7-9-36-13-17(20)26)23-14(16)4-3-8-28-23;2*1-27-22-11-19(16-13-32(20-8-2-6-17(20)26)23-14(16)5-4-10-28-23)30-24-15(12-29-33(22)24)25(35)31-18-7-3-9-21(18)34/h2*3-4,8,10-12,18-20,28H,5-7,9,13H2,1-2H3,(H,32,35);3-4,8,10-12,17-18,20-21,27,34H,2,5-7,9,13H2,1H3,(H,31,35);2*4-5,10-13,17-18,20-21,27,34H,2-3,6-9H2,1H3,(H,31,35)/t18-,19+,20+;18-,19+,20-;17-,18?,20-,21+;17-,18+,20+,21-;17-,18-,20+,21+/m00000/s1
InChIKeyGWTULHRVQDBRGK-RVLSCVITSA-N
MW2471.70 g/mol
LogP16.30
Rot. Bonds27

About N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167578801) has the molecular formula C125H138F7N35O13 and a molecular weight of 2471.70 g/mol. Its IUPAC name is N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167578801
Molecular FormulaC125H138F7N35O13
Molecular Weight2471.70 g/mol
Exact Mass2470.11
IUPAC NameN-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@@H]3CCC[C@@H]3F)c3ncccc23)nc2c(C(=O)N[C@@H]3CCC[C@@H]3O)cnn12.CNc1cc(-c2cn([C@@H]3CCC[C@@H]3F)c3ncccc23)nc2c(C(=O)N[C@H]3CCC[C@H]3O)cnn12.CNc1cc(-c2cn([C@H]3CCOC[C@@H]3F)c3ncccc23)nc2c(C(=O)NC3CCC[C@H]3O)cnn12.CNc1cc(-c2cn([C@H]3CCOC[C@H]3OC)c3ncccc23)nc2c(C(=O)N[C@@H]3CCC3(F)F)cnn12.CNc1cc(-c2cn([C@H]3CCOC[C@H]3OC)c3ncccc23)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12
InChIInChI=1S/2C25H27F2N7O3.C25H28FN7O3.2C25H28FN7O2/c2*1-28-21-10-17(31-23-15(11-30-34(21)23)24(35)32-20-5-7-25(20,26)27)16-12-33(22-14(16)4-3-8-29-22)18-6-9-37-13-19(18)36-2;1-27-22-10-19(30-24-15(11-29-33(22)24)25(35)31-18-5-2-6-21(18)34)16-12-32(20-7-9-36-13-17(20)26)23-14(16)4-3-8-28-23;2*1-27-22-11-19(16-13-32(20-8-2-6-17(20)26)23-14(16)5-4-10-28-23)30-24-15(12-29-33(22)24)25(35)31-18-7-3-9-21(18)34/h2*3-4,8,10-12,18-20,28H,5-7,9,13H2,1-2H3,(H,32,35);3-4,8,10-12,17-18,20-21,27,34H,2,5-7,9,13H2,1H3,(H,31,35);2*4-5,10-13,17-18,20-21,27,34H,2-3,6-9H2,1H3,(H,31,35)/t18-,19+,20+;18-,19+,20-;17-,18?,20-,21+;17-,18+,20+,21-;17-,18-,20+,21+/m00000/s1
InChIKeyGWTULHRVQDBRGK-RVLSCVITSA-N
XLogP16.30
TPSA552.54 Ų
H-Bond Donors13
H-Bond Acceptors43
Rotatable Bonds27
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002471.70
LogP ≤ 516.30
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1043

Analyze N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

N-[(2S)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146559204
N-[(1S,2S)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146559205
N-(2,2-difluorocyclobutyl)-5-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146559237
N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146559238
N-(2,2-difluorocyclobutyl)-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146559244
N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146559245
N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146559247
N-(2,2-difluorocyclobutyl)-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560238
N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560239
N-[(2S)-2-fluorocyclobutyl]-5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560763
N-[(1S,2S)-2-fluorocyclobutyl]-5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560764
5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560803

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167578801) is N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn([C@@H]3CCC[C@@H]3F)c3ncccc23)nc2c(C(=O)N[C@@H]3CCC[C@@H]3O)cnn12.CNc1cc(-c2cn([C@@H]3CCC[C@@H]3F)c3ncccc23)nc2c(C(=O)N[C@H]3CCC[C@H]3O)cnn12.CNc1cc(-c2cn([C@H]3CCOC[C@@H]3F)c3ncccc23)nc2c(C(=O)NC3CCC[C@H]3O)cnn12.CNc1cc(-c2cn([C@H]3CCOC[C@H]3OC)c3ncccc23)nc2c(C(=O)N[C@@H]3CCC3(F)F)cnn12.CNc1cc(-c2cn([C@H]3CCOC[C@H]3OC)c3ncccc23)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12.
What is the InChIKey of N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GWTULHRVQDBRGK-RVLSCVITSA-N. The full InChI is InChI=1S/2C25H27F2N7O3.C25H28FN7O3.2C25H28FN7O2/c2*1-28-21-10-17(31-23-15(11-30-34(21)23)24(35)32-20-5-7-25(20,26)27)16-12-33(22-14(16)4-3-8-29-22)18-6-9-37-13-19(18)36-2;1-27-22-10-19(30-24-15(11-29-33(22)24)25(35)31-18-5-2-6-21(18)34)16-12-32(20-7-9-36-13-17(20)26)23-14(16)4-3-8-28-23;2*1-27-22-11-19(16-13-32(20-8-2-6-17(20)26)23-14(16)5-4-10-28-23)30-24-15(12-29-33(22)24)25(35)31-18-7-3-9-21(18)34/h2*3-4,8,10-12,18-20,28H,5-7,9,13H2,1-2H3,(H,32,35);3-4,8,10-12,17-18,20-21,27,34H,2,5-7,9,13H2,1H3,(H,31,35);2*4-5,10-13,17-18,20-21,27,34H,2-3,6-9H2,1H3,(H,31,35)/t18-,19+,20+;18-,19+,20-;17-,18?,20-,21+;17-,18+,20+,21-;17-,18-,20+,21+/m00000/s1.
What are the key properties of N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 2471.70 g/mol, XLogP of 16.30, 27 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-2,2-difluorocyclobutyl]-5-[1-[(3S,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R,2S)-2-fluorocyclopentyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167578801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).