N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide

C28H31F5N6O2 — CID 166500382

About N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide (PubChem CID 166500382) has the molecular formula C28H31F5N6O2 and a molecular weight of 578.59 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide
• PubChem CID: 166500382
• Molecular Formula: C28H31F5N6O2
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.24
• IUPAC Name: N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide
• SMILES: Cc1cccc(C(=O)N[C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C28H31F5N6O2/c1-16-3-2-4-20(35-16)26(41)38-25(18-7-10-27(29,30)11-8-18)21-15-39-22(36-21)13-19(14-34-39)24(17-5-6-17)37-23(40)9-12-28(31,32)33/h2-4,13-15,17-18,24-25H,5-12H2,1H3,(H,37,40)(H,38,41)/t24-,25+/m1/s1
• InChIKey: VLAPKEPXSJLOAC-RPBOFIJWSA-N
• XLogP: 5.64
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide?

The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide (CID 166500382) is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide?

The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)N[C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)n1.

What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide?

The InChIKey is VLAPKEPXSJLOAC-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H31F5N6O2/c1-16-3-2-4-20(35-16)26(41)38-25(18-7-10-27(29,30)11-8-18)21-15-39-22(36-21)13-19(14-34-39)24(17-5-6-17)37-23(40)9-12-28(31,32)33/h2-4,13-15,17-18,24-25H,5-12H2,1H3,(H,37,40)(H,38,41)/t24-,25+/m1/s1.

What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide?

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 578.59 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 166500382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).