[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone

C25H29F2N7O2 — CID 139397940

About [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone

[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (PubChem CID 139397940) has the molecular formula C25H29F2N7O2 and a molecular weight of 497.55 g/mol. Its IUPAC name is [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
• PubChem CID: 139397940
• Molecular Formula: C25H29F2N7O2
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.24
• IUPAC Name: [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
• SMILES: CC1(COc2nc(C(=O)N3C[C@H](F)[C@@H](F)C3)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)CC1
• InChI: InChI=1S/C25H29F2N7O2/c1-25(6-7-25)14-36-24-29-19(23(35)34-12-17(26)18(27)13-34)11-20(30-24)33-9-4-15(5-10-33)21-16-3-2-8-28-22(16)32-31-21/h2-3,8,11,15,17-18H,4-7,9-10,12-14H2,1H3,(H,28,31,32)/t17-,18-/m0/s1
• InChIKey: LIAJLBKAYANIPJ-ROUUACIJSA-N
• XLogP: 3.44
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?

The IUPAC name of [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (CID 139397940) is [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone.

What is the SMILES notation for [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?

The canonical SMILES for [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is CC1(COc2nc(C(=O)N3C[C@H](F)[C@@H](F)C3)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)CC1.

What is the InChIKey of [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?

The InChIKey is LIAJLBKAYANIPJ-ROUUACIJSA-N. The full InChI is InChI=1S/C25H29F2N7O2/c1-25(6-7-25)14-36-24-29-19(23(35)34-12-17(26)18(27)13-34)11-20(30-24)33-9-4-15(5-10-33)21-16-3-2-8-28-22(16)32-31-21/h2-3,8,11,15,17-18H,4-7,9-10,12-14H2,1H3,(H,28,31,32)/t17-,18-/m0/s1.

What are the key properties of [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?

[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone has a molecular weight of 497.55 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 139397940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).