N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide

C27H28F10N8O2 — CID 167245641

About N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide (PubChem CID 167245641) has the molecular formula C27H28F10N8O2 and a molecular weight of 686.55 g/mol. Its IUPAC name is N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide
• PubChem CID: 167245641
• Molecular Formula: C27H28F10N8O2
• Molecular Weight: 686.55 g/mol
• Exact Mass: 686.22
• IUPAC Name: N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide
• SMILES: O=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)c3nnn(CC(F)F)c3C(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C27H28F10N8O2/c28-17(29)12-45-23(27(35,36)37)22(42-43-45)24(47)41-21(14-3-6-25(30,31)7-4-14)16-11-44-18(39-16)9-15(10-38-44)20(13-1-2-13)40-19(46)5-8-26(32,33)34/h9-11,13-14,17,20-21H,1-8,12H2,(H,40,46)(H,41,47)/t20?,21-/m0/s1
• InChIKey: PCMYXAVNOQBAQX-LBAQZLPGSA-N
• XLogP: 5.81
• TPSA: 119.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.55
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide?

The IUPAC name of N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide (CID 167245641) is N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide.

What is the SMILES notation for N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide?

The canonical SMILES for N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide is O=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)c3nnn(CC(F)F)c3C(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1.

What is the InChIKey of N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide?

The InChIKey is PCMYXAVNOQBAQX-LBAQZLPGSA-N. The full InChI is InChI=1S/C27H28F10N8O2/c28-17(29)12-45-23(27(35,36)37)22(42-43-45)24(47)41-21(14-3-6-25(30,31)7-4-14)16-11-44-18(39-16)9-15(10-38-44)20(13-1-2-13)40-19(46)5-8-26(32,33)34/h9-11,13-14,17,20-21H,1-8,12H2,(H,40,46)(H,41,47)/t20?,21-/m0/s1.

What are the key properties of N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide?

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide has a molecular weight of 686.55 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-(trifluoromethyl)triazole-4-carboxamide is sourced from PubChem (CID 167245641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).