1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol

C23H29F5N6O — CID 165402853

About 1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol

1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol (PubChem CID 165402853) has the molecular formula C23H29F5N6O and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol
• PubChem CID: 165402853
• Molecular Formula: C23H29F5N6O
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.23
• IUPAC Name: 1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol
• SMILES: CC(C)Nc1cc(N2CCCC(O)C2)ccc1Nc1ncc(C(F)(F)F)c(N2C[C@H](F)[C@@H](F)C2)n1
• InChI: InChI=1S/C23H29F5N6O/c1-13(2)30-20-8-14(33-7-3-4-15(35)10-33)5-6-19(20)31-22-29-9-16(23(26,27)28)21(32-22)34-11-17(24)18(25)12-34/h5-6,8-9,13,15,17-18,30,35H,3-4,7,10-12H2,1-2H3,(H,29,31,32)/t15?,17-,18-/m0/s1
• InChIKey: ZBYAYNZIXFIIRC-BEEDKBRMSA-N
• XLogP: 4.52
• TPSA: 76.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol?

The IUPAC name of 1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol (CID 165402853) is 1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol.

What is the SMILES notation for 1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol?

The canonical SMILES for 1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol is CC(C)Nc1cc(N2CCCC(O)C2)ccc1Nc1ncc(C(F)(F)F)c(N2C[C@H](F)[C@@H](F)C2)n1.

What is the InChIKey of 1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol?

The InChIKey is ZBYAYNZIXFIIRC-BEEDKBRMSA-N. The full InChI is InChI=1S/C23H29F5N6O/c1-13(2)30-20-8-14(33-7-3-4-15(35)10-33)5-6-19(20)31-22-29-9-16(23(26,27)28)21(32-22)34-11-17(24)18(25)12-34/h5-6,8-9,13,15,17-18,30,35H,3-4,7,10-12H2,1-2H3,(H,29,31,32)/t15?,17-,18-/m0/s1.

What are the key properties of 1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol?

1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol has a molecular weight of 500.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol is sourced from PubChem (CID 165402853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).