N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1-propan-2-ylpyrazole-5-carboxamide

C28H33F6N7O2 — CID 167245502

About N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1-propan-2-ylpyrazole-5-carboxamide

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1-propan-2-ylpyrazole-5-carboxamide (PubChem CID 167245502) has the molecular formula C28H33F6N7O2 and a molecular weight of 613.61 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]-4-fluoro-1-propan-2-ylpyrazole-5-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]-4-fluoro-1-propan-2-ylpyrazole-5-carboxamide
• PubChem CID: 167245502
• Molecular Formula: C28H33F6N7O2
• Molecular Weight: 613.61 g/mol
• Exact Mass: 613.26
• IUPAC Name: N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1-propan-2-ylpyrazole-5-carboxamide
• SMILES: CC(C)n1ncc(F)c1C(=O)N[C@H](c1cn2ncc(C(NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H33F6N7O2/c1-15(2)41-25(19(29)13-36-41)26(43)39-24(17-5-8-27(30,31)9-6-17)20-14-40-21(37-20)11-18(12-35-40)23(16-3-4-16)38-22(42)7-10-28(32,33)34/h11-17,23-24H,3-10H2,1-2H3,(H,38,42)(H,39,43)/t23?,24-/m0/s1
• InChIKey: QVYSKKDFCOTKPJ-CGAIIQECSA-N
• XLogP: 5.85
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.61
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-4-fluoro-1-propan-2-ylpyrazole-5-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]-4-fluoro-1-propan-2-ylpyrazole-5-carboxamide (CID 167245502) is N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1-propan-2-ylpyrazole-5-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]-4-fluoro-1-propan-2-ylpyrazole-5-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]-4-fluoro-1-propan-2-ylpyrazole-5-carboxamide is CC(C)n1ncc(F)c1C(=O)N[C@H](c1cn2ncc(C(NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.

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]-4-fluoro-1-propan-2-ylpyrazole-5-carboxamide?

The InChIKey is QVYSKKDFCOTKPJ-CGAIIQECSA-N. The full InChI is InChI=1S/C28H33F6N7O2/c1-15(2)41-25(19(29)13-36-41)26(43)39-24(17-5-8-27(30,31)9-6-17)20-14-40-21(37-20)11-18(12-35-40)23(16-3-4-16)38-22(42)7-10-28(32,33)34/h11-17,23-24H,3-10H2,1-2H3,(H,38,42)(H,39,43)/t23?,24-/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]-4-fluoro-1-propan-2-ylpyrazole-5-carboxamide?

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 613.61 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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]-4-fluoro-1-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 167245502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).