N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide

C27H30F8N8O2 — CID 166822473

About N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide

N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide (PubChem CID 166822473) has the molecular formula C27H30F8N8O2 and a molecular weight of 650.58 g/mol. Its IUPAC name is N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide
• PubChem CID: 166822473
• Molecular Formula: C27H30F8N8O2
• Molecular Weight: 650.58 g/mol
• Exact Mass: 650.24
• IUPAC Name: N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide
• SMILES: O=C(CCC(F)(F)F)N[C@H](c1ccn2cc([C@@H](NC(=O)c3cnn(CCC(F)(F)F)n3)C3CCC(F)(F)CC3)nc2n1)C1CC1
• InChI: InChI=1S/C27H30F8N8O2/c28-25(29)7-3-16(4-8-25)22(40-23(45)18-13-36-43(41-18)12-10-27(33,34)35)19-14-42-11-6-17(37-24(42)38-19)21(15-1-2-15)39-20(44)5-9-26(30,31)32/h6,11,13-16,21-22H,1-5,7-10,12H2,(H,39,44)(H,40,45)/t21-,22-/m0/s1
• InChIKey: CBDCZTDTSYYFBI-VXKWHMMOSA-N
• XLogP: 5.48
• TPSA: 119.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?

The IUPAC name of N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide (CID 166822473) is N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide.

What is the SMILES notation for N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?

The canonical SMILES for N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide is O=C(CCC(F)(F)F)N[C@H](c1ccn2cc([C@@H](NC(=O)c3cnn(CCC(F)(F)F)n3)C3CCC(F)(F)CC3)nc2n1)C1CC1.

What is the InChIKey of N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?

The InChIKey is CBDCZTDTSYYFBI-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H30F8N8O2/c28-25(29)7-3-16(4-8-25)22(40-23(45)18-13-36-43(41-18)12-10-27(33,34)35)19-14-42-11-6-17(37-24(42)38-19)21(15-1-2-15)39-20(44)5-9-26(30,31)32/h6,11,13-16,21-22H,1-5,7-10,12H2,(H,39,44)(H,40,45)/t21-,22-/m0/s1.

What are the key properties of N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?

N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide has a molecular weight of 650.58 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(S)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide is sourced from PubChem (CID 166822473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).