(3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol

C28H25F4N7O2 — CID 172626485

About (3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol

(3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol (PubChem CID 172626485) has the molecular formula C28H25F4N7O2 and a molecular weight of 567.55 g/mol. Its IUPAC name is (3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol.

Molecular Properties

• Compound Name: (3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol
• PubChem CID: 172626485
• Molecular Formula: C28H25F4N7O2
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.20
• IUPAC Name: (3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol
• SMILES: COc1cc(F)cc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(C#Cc3cnn(CC(F)F)c3)cn2)n1
• InChI: InChI=1S/C28H25F4N7O2/c1-41-23-10-19(29)9-21(30)27(23)28-33-7-6-25(37-28)36-26-11-22(38-8-2-3-20(40)15-38)18(13-34-26)5-4-17-12-35-39(14-17)16-24(31)32/h6-7,9-14,20,24,40H,2-3,8,15-16H2,1H3,(H,33,34,36,37)/t20-/m0/s1
• InChIKey: UXHDLTVBLRSBKG-FQEVSTJZSA-N
• XLogP: 4.39
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol?

The IUPAC name of (3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol (CID 172626485) is (3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol.

What is the SMILES notation for (3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol?

The canonical SMILES for (3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol is COc1cc(F)cc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(C#Cc3cnn(CC(F)F)c3)cn2)n1.

What is the InChIKey of (3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol?

The InChIKey is UXHDLTVBLRSBKG-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H25F4N7O2/c1-41-23-10-19(29)9-21(30)27(23)28-33-7-6-25(37-28)36-26-11-22(38-8-2-3-20(40)15-38)18(13-34-26)5-4-17-12-35-39(14-17)16-24(31)32/h6-7,9-14,20,24,40H,2-3,8,15-16H2,1H3,(H,33,34,36,37)/t20-/m0/s1.

What are the key properties of (3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol?

(3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol has a molecular weight of 567.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-2-[[2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 172626485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).