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

C25H29F2N7O3 — CID 121409628

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

(3,3-difluoropyrrolidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (PubChem CID 121409628) has the molecular formula C25H29F2N7O3 and a molecular weight of 513.55 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoropyrrolidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
• PubChem CID: 121409628
• Molecular Formula: C25H29F2N7O3
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.23
• IUPAC Name: (3,3-difluoropyrrolidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
• SMILES: O=C(c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OC[C@H]2CCCO2)n1)N1CCC(F)(F)C1
• InChI: InChI=1S/C25H29F2N7O3/c26-25(27)7-11-34(15-25)23(35)19-13-20(30-24(29-19)37-14-17-3-2-12-36-17)33-9-5-16(6-10-33)21-18-4-1-8-28-22(18)32-31-21/h1,4,8,13,16-17H,2-3,5-7,9-12,14-15H2,(H,28,31,32)/t17-/m1/s1
• InChIKey: ZHHSKMFLCHRNNQ-QGZVFWFLSA-N
• XLogP: 3.17
• TPSA: 109.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (CID 121409628) is (3,3-difluoropyrrolidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone.

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

The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is O=C(c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OC[C@H]2CCCO2)n1)N1CCC(F)(F)C1.

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

The InChIKey is ZHHSKMFLCHRNNQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29F2N7O3/c26-25(27)7-11-34(15-25)23(35)19-13-20(30-24(29-19)37-14-17-3-2-12-36-17)33-9-5-16(6-10-33)21-18-4-1-8-28-22(18)32-31-21/h1,4,8,13,16-17H,2-3,5-7,9-12,14-15H2,(H,28,31,32)/t17-/m1/s1.

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

(3,3-difluoropyrrolidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone has a molecular weight of 513.55 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoropyrrolidin-1-yl)-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 121409628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).