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

C100H112F4N28O12 — CID 167584330

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

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;N-[(1R)-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;N-[(1S,2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167584330) has the molecular formula C100H112F4N28O12 and a molecular weight of 1974.17 g/mol. Its IUPAC name is 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;N-[(1R)-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;N-[(1S,2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 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;N-[(1R)-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;N-[(1S,2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167584330
• Molecular Formula: C100H112F4N28O12
• Molecular Weight: 1974.17 g/mol
• Exact Mass: 1972.90
• IUPAC Name: 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;N-[(1R)-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;N-[(1S,2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNc1cc(-c2cn(C3CCOCC3)c3ncccc23)nc2c(C(=O)NC3CC[C@]3(C)O)cnn12.CNc1cc(-c2cn(C3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@]3(C)O)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
• InChI: InChI=1S/2C25H27F2N7O3.2C25H29N7O3/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;2*1-25(34)8-5-20(25)30-24(33)17-13-28-32-21(26-2)12-19(29-23(17)32)18-14-31(15-6-10-35-11-7-15)22-16(18)4-3-9-27-22/h2*3-4,8,10-12,18-20,28H,5-7,9,13H2,1-2H3,(H,32,35);2*3-4,9,12-15,20,26,34H,5-8,10-11H2,1-2H3,(H,30,33)/t18-,19+,20+;18-,19+,20-;20?,25-;20-,25-/m1100/s1
• InChIKey: HOWMGKCXOTWUDB-FXIUYGMASA-N
• XLogP: 12.15
• TPSA: 452.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1974.17
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 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;N-[(1R)-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;N-[(1S,2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 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;N-[(1R)-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;N-[(1S,2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167584330) is 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;N-[(1R)-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;N-[(1S,2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 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;N-[(1R)-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;N-[(1S,2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 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;N-[(1R)-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;N-[(1S,2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn(C3CCOCC3)c3ncccc23)nc2c(C(=O)NC3CC[C@]3(C)O)cnn12.CNc1cc(-c2cn(C3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@]3(C)O)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-[(3R,4R)-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-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S,2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HOWMGKCXOTWUDB-FXIUYGMASA-N. The full InChI is InChI=1S/2C25H27F2N7O3.2C25H29N7O3/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;2*1-25(34)8-5-20(25)30-24(33)17-13-28-32-21(26-2)12-19(29-23(17)32)18-14-31(15-6-10-35-11-7-15)22-16(18)4-3-9-27-22/h2*3-4,8,10-12,18-20,28H,5-7,9,13H2,1-2H3,(H,32,35);2*3-4,9,12-15,20,26,34H,5-8,10-11H2,1-2H3,(H,30,33)/t18-,19+,20+;18-,19+,20-;20?,25-;20-,25-/m1100/s1.

What are the key properties of 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;N-[(1R)-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;N-[(1S,2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

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;N-[(1R)-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;N-[(1S,2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1974.17 g/mol, XLogP of 12.15, 22 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 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;N-[(1R)-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;N-[(1S,2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2S)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167584330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).