(3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)

C110H101F8N25O10 — CID 158830371

IUPAC(3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC4(F)F)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC4(F)F)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@H]4CC4(F)F)c4ncccc34)nc12.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)O)cnn12.N[C@H]1COC[C@H]1O
InChIInChI=1S/3C27H24F2N6O2.C25H20F2N6O2.C4H9NO2/c3*1-3-37-26(36)19-14-31-35-23(33(2)15-17-8-5-4-6-9-17)12-21(32-25(19)35)20-16-34(22-13-27(22,28)29)24-18(20)10-7-11-30-24;1-31(13-15-6-3-2-4-7-15)21-10-19(30-23-17(24(34)35)12-29-33(21)23)18-14-32(20-11-25(20,26)27)22-16(18)8-5-9-28-22;5-3-1-7-2-4(3)6/h3*4-12,14,16,22H,3,13,15H2,1-2H3;2-10,12,14,20H,11,13H2,1H3,(H,34,35);3-4,6H,1-2,5H2/t3*22-;20-;3-,4+/m11010/s1
InChIKeyIWYSYIHJOWRYHS-KFSPBHCWSA-N
MW2085.17 g/mol
LogP18.78
Rot. Bonds27

About (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)

(3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) (PubChem CID 158830371) has the molecular formula C110H101F8N25O10 and a molecular weight of 2085.17 g/mol. Its IUPAC name is (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate).

Molecular Properties

Compound Name(3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)
PubChem CID158830371
Molecular FormulaC110H101F8N25O10
Molecular Weight2085.17 g/mol
Exact Mass2083.80
IUPAC Name(3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC4(F)F)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC4(F)F)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@H]4CC4(F)F)c4ncccc34)nc12.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)O)cnn12.N[C@H]1COC[C@H]1O
InChIInChI=1S/3C27H24F2N6O2.C25H20F2N6O2.C4H9NO2/c3*1-3-37-26(36)19-14-31-35-23(33(2)15-17-8-5-4-6-9-17)12-21(32-25(19)35)20-16-34(22-13-27(22,28)29)24-18(20)10-7-11-30-24;1-31(13-15-6-3-2-4-7-15)21-10-19(30-23-17(24(34)35)12-29-33(21)23)18-14-32(20-11-25(20,26)27)22-16(18)8-5-9-28-22;5-3-1-7-2-4(3)6/h3*4-12,14,16,22H,3,13,15H2,1-2H3;2-10,12,14,20H,11,13H2,1H3,(H,34,35);3-4,6H,1-2,5H2/t3*22-;20-;3-,4+/m11010/s1
InChIKeyIWYSYIHJOWRYHS-KFSPBHCWSA-N
XLogP18.78
TPSA376.68 Ų
H-Bond Donors3
H-Bond Acceptors34
Rotatable Bonds27
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002085.17
LogP ≤ 518.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) with MolForge

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Related Compounds

2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;N,N-bis(cyclopropylmethyl)-1,3-dimethyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]pyrazolo[5,4-b]pyridin-6-amine;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate
CID 157868678
7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158589366
6-cyclopropyl-N-[3-[2-fluoro-4-(trifluoromethyl)phenyl]oxetan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;6-cyclopropyl-N-[4-hydroxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]oxolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-fluoro-4-(trifluoromethyl)phenyl]oxetan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-hydroxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]oxolan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]oxolan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158665724
6-cyclopropyl-N-[4-hydroxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]oxolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;6-cyclopropyl-N-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]oxolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;6-cyclopropyl-N-[4-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]oxolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-hydroxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]oxolan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]oxolan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 160024514
(6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde
CID 160569078
(6R)-9-fluoro-15-methyl-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde
CID 160677525
6-cyclopropyl-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methyloxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;6-cyclopropyl-N-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxy-3-methyloxan-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-4-methyloxolan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 160761565
6-cyclopropyl-N-[4-hydroxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]oxolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;6-cyclopropyl-N-[4-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]oxolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-hydroxy-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]oxolan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]oxolan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 160795993
6-cyclopropyl-N-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-hydroxyoxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;6-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethyl)phenyl]oxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-4-methyloxolan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-hydroxy-4-[4-(trifluoromethyl)phenyl]oxan-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 161208693
6-cyclopropyl-N-[3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxyoxolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;6-cyclopropyl-N-[3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxyoxolan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 161295184
2-[[6-[Bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxylic acid;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate;ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxylate
CID 161348023
sodium;5-[2-[2-[(3R)-3-aminobutyl]phenyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-aminobutyl]phenyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-(3-methylbutyl)phenyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;methane;(15R)-15-methyl-2,6,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7,9,11,18(25),19,22-heptaen-17-one;2,2,2-trifluoroacetaldehyde;hydroxide
CID 161553886

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?
The IUPAC name of (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) (CID 158830371) is (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate).
What is the SMILES notation for (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?
The canonical SMILES for (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) is CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC4(F)F)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC4(F)F)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@H]4CC4(F)F)c4ncccc34)nc12.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)O)cnn12.N[C@H]1COC[C@H]1O.
What is the InChIKey of (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?
The InChIKey is IWYSYIHJOWRYHS-KFSPBHCWSA-N. The full InChI is InChI=1S/3C27H24F2N6O2.C25H20F2N6O2.C4H9NO2/c3*1-3-37-26(36)19-14-31-35-23(33(2)15-17-8-5-4-6-9-17)12-21(32-25(19)35)20-16-34(22-13-27(22,28)29)24-18(20)10-7-11-30-24;1-31(13-15-6-3-2-4-7-15)21-10-19(30-23-17(24(34)35)12-29-33(21)23)18-14-32(20-11-25(20,26)27)22-16(18)8-5-9-28-22;5-3-1-7-2-4(3)6/h3*4-12,14,16,22H,3,13,15H2,1-2H3;2-10,12,14,20H,11,13H2,1H3,(H,34,35);3-4,6H,1-2,5H2/t3*22-;20-;3-,4+/m11010/s1.
What are the key properties of (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?
(3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) has a molecular weight of 2085.17 g/mol, XLogP of 18.78, 27 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) is sourced from PubChem (CID 158830371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).