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

C28H33F5N8O2 — CID 166822469

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

2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide (PubChem CID 166822469) has the molecular formula C28H33F5N8O2 and a molecular weight of 608.62 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide
• PubChem CID: 166822469
• Molecular Formula: C28H33F5N8O2
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.26
• IUPAC Name: 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide
• SMILES: O=C(CCC(F)(F)F)N[C@@H](c1ccn2cc([C@@H](NC(=O)c3cnn(CC4CC4)n3)C3CCC(F)(F)CC3)nc2n1)C1CC1
• InChI: InChI=1S/C28H33F5N8O2/c29-27(30)9-5-18(6-10-27)24(38-25(43)20-13-34-41(39-20)14-16-1-2-16)21-15-40-12-8-19(35-26(40)36-21)23(17-3-4-17)37-22(42)7-11-28(31,32)33/h8,12-13,15-18,23-24H,1-7,9-11,14H2,(H,37,42)(H,38,43)/t23-,24+/m1/s1
• InChIKey: FBIVCXHXCZZRLX-RPWUZVMVSA-N
• XLogP: 4.94
• TPSA: 119.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide (CID 166822469) is 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide.

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

The canonical SMILES for 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide is O=C(CCC(F)(F)F)N[C@@H](c1ccn2cc([C@@H](NC(=O)c3cnn(CC4CC4)n3)C3CCC(F)(F)CC3)nc2n1)C1CC1.

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

The InChIKey is FBIVCXHXCZZRLX-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H33F5N8O2/c29-27(30)9-5-18(6-10-27)24(38-25(43)20-13-34-41(39-20)14-16-1-2-16)21-15-40-12-8-19(35-26(40)36-21)23(17-3-4-17)37-22(42)7-11-28(31,32)33/h8,12-13,15-18,23-24H,1-7,9-11,14H2,(H,37,42)(H,38,43)/t23-,24+/m1/s1.

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

2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide has a molecular weight of 608.62 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 166822469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).