N-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H26FN7O3 — CID 146559954

IUPACN-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3COC[C@@H]3OC)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@H]3F)cnn12
InChIInChI=1S/C24H26FN7O3/c1-26-21-8-18(29-23-14(9-28-32(21)23)24(33)30-17-6-5-16(17)25)15-10-31(19-11-35-12-20(19)34-2)22-13(15)4-3-7-27-22/h3-4,7-10,16-17,19-20,26H,5-6,11-12H2,1-2H3,(H,30,33)/t16-,17+,19+,20+/m1/s1
InChIKeyUVNSFQQBVLBJGY-UMGGQSCQSA-N
MW479.52 g/mol
LogP2.60
Rot. Bonds6

About N-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146559954) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146559954
Molecular FormulaC24H26FN7O3
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC NameN-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3COC[C@@H]3OC)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@H]3F)cnn12
InChIInChI=1S/C24H26FN7O3/c1-26-21-8-18(29-23-14(9-28-32(21)23)24(33)30-17-6-5-16(17)25)15-10-31(19-11-35-12-20(19)34-2)22-13(15)4-3-7-27-22/h3-4,7-10,16-17,19-20,26H,5-6,11-12H2,1-2H3,(H,30,33)/t16-,17+,19+,20+/m1/s1
InChIKeyUVNSFQQBVLBJGY-UMGGQSCQSA-N
XLogP2.60
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146559954) is N-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn([C@H]3COC[C@@H]3OC)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@H]3F)cnn12.
What is the InChIKey of N-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UVNSFQQBVLBJGY-UMGGQSCQSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-26-21-8-18(29-23-14(9-28-32(21)23)24(33)30-17-6-5-16(17)25)15-10-31(19-11-35-12-20(19)34-2)22-13(15)4-3-7-27-22/h3-4,7-10,16-17,19-20,26H,5-6,11-12H2,1-2H3,(H,30,33)/t16-,17+,19+,20+/m1/s1.
What are the key properties of N-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-fluorocyclobutyl]-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146559954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).