N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide

C29H36F5N7O2 — CID 170032831

About N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide

N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide (PubChem CID 170032831) has the molecular formula C29H36F5N7O2 and a molecular weight of 609.64 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide
• PubChem CID: 170032831
• Molecular Formula: C29H36F5N7O2
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.29
• IUPAC Name: N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide
• SMILES: CC(C)n1cncc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CCC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C29H36F5N7O2/c1-17(2)40-16-35-14-22(40)27(43)39-26(19-6-9-28(30,31)10-7-19)21-15-41-23(37-21)12-20(13-36-41)25(18-4-3-5-18)38-24(42)8-11-29(32,33)34/h12-19,25-26H,3-11H2,1-2H3,(H,38,42)(H,39,43)/t25-,26+/m1/s1
• InChIKey: AKWKOSLIWUFWRO-FTJBHMTQSA-N
• XLogP: 6.10
• 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	609.64
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide?

The IUPAC name of N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide (CID 170032831) is N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide.

What is the SMILES notation for N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide?

The canonical SMILES for N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide is CC(C)n1cncc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CCC3)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide?

The InChIKey is AKWKOSLIWUFWRO-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H36F5N7O2/c1-17(2)40-16-35-14-22(40)27(43)39-26(19-6-9-28(30,31)10-7-19)21-15-41-23(37-21)12-20(13-36-41)25(18-4-3-5-18)38-24(42)8-11-29(32,33)34/h12-19,25-26H,3-11H2,1-2H3,(H,38,42)(H,39,43)/t25-,26+/m1/s1.

What are the key properties of N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide?

N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide has a molecular weight of 609.64 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 170032831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).