1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide

C25H29ClF3N7O3 — CID 163259893

About 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide

1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide (PubChem CID 163259893) has the molecular formula C25H29ClF3N7O3 and a molecular weight of 568.00 g/mol. Its IUPAC name is 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide
• PubChem CID: 163259893
• Molecular Formula: C25H29ClF3N7O3
• Molecular Weight: 568.00 g/mol
• Exact Mass: 567.20
• IUPAC Name: 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide
• SMILES: CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCCN(C(C)=O)C3)C(F)(F)F)cc2)cnc2nc(Cl)nn12
• InChI: InChI=1S/C25H29ClF3N7O3/c1-14(39-4)20-19(12-30-24-32-23(26)33-36(20)24)31-18-9-7-16(8-10-18)21(25(27,28)29)34(3)22(38)17-6-5-11-35(13-17)15(2)37/h7-10,12,14,17,21,31H,5-6,11,13H2,1-4H3/t14-,17?,21-/m0/s1
• InChIKey: BBHBFXUNMOBXGG-TZNRYSIBSA-N
• XLogP: 4.55
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.00
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide?

The IUPAC name of 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide (CID 163259893) is 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide.

What is the SMILES notation for 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide?

The canonical SMILES for 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide is CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCCN(C(C)=O)C3)C(F)(F)F)cc2)cnc2nc(Cl)nn12.

What is the InChIKey of 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide?

The InChIKey is BBHBFXUNMOBXGG-TZNRYSIBSA-N. The full InChI is InChI=1S/C25H29ClF3N7O3/c1-14(39-4)20-19(12-30-24-32-23(26)33-36(20)24)31-18-9-7-16(8-10-18)21(25(27,28)29)34(3)22(38)17-6-5-11-35(13-17)15(2)37/h7-10,12,14,17,21,31H,5-6,11,13H2,1-4H3/t14-,17?,21-/m0/s1.

What are the key properties of 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide?

1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 568.00 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 163259893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).