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

C51H48F4N14O6 — CID 158589366

About 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

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 (PubChem CID 158589366) has the molecular formula C51H48F4N14O6 and a molecular weight of 1029.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158589366
• Molecular Formula: C51H48F4N14O6
• Molecular Weight: 1029.03 g/mol
• Exact Mass: 1028.38
• IUPAC Name: 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
• SMILES: CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12.CNc1cc(-c2cn([C@@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12
• InChI: InChI=1S/C29H27F2N7O3.C22H21F2N7O3/c1-36(13-17-6-3-2-4-7-17)25-10-21(20-14-37(24-11-29(24,30)31)26-18(20)8-5-9-32-26)34-27-19(12-33-38(25)27)28(40)35-22-15-41-16-23(22)39;1-25-18-5-14(13-8-30(17-6-22(17,23)24)19-11(13)3-2-4-26-19)28-20-12(7-27-31(18)20)21(33)29-15-9-34-10-16(15)32/h2-10,12,14,22-24,39H,11,13,15-16H2,1H3,(H,35,40);2-5,7-8,15-17,25,32H,6,9-10H2,1H3,(H,29,33)/t22-,23+,24+;15-,16+,17+/m00/s1
• InChIKey: HUGGIDWOQKXUML-NUMQXAPHSA-N
• XLogP: 5.31
• TPSA: 228.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.03
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12.CNc1cc(-c2cn([C@@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12.

What is the InChIKey of 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?

The InChIKey is HUGGIDWOQKXUML-NUMQXAPHSA-N. The full InChI is InChI=1S/C29H27F2N7O3.C22H21F2N7O3/c1-36(13-17-6-3-2-4-7-17)25-10-21(20-14-37(24-11-29(24,30)31)26-18(20)8-5-9-32-26)34-27-19(12-33-38(25)27)28(40)35-22-15-41-16-23(22)39;1-25-18-5-14(13-8-30(17-6-22(17,23)24)19-11(13)3-2-4-26-19)28-20-12(7-27-31(18)20)21(33)29-15-9-34-10-16(15)32/h2-10,12,14,22-24,39H,11,13,15-16H2,1H3,(H,35,40);2-5,7-8,15-17,25,32H,6,9-10H2,1H3,(H,29,33)/t22-,23+,24+;15-,16+,17+/m00/s1.

What are the key properties of 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?

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 has a molecular weight of 1029.03 g/mol, XLogP of 5.31, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158589366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).