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

C29H34F5N7O2 — CID 167245606

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

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 167245606) has the molecular formula C29H34F5N7O2 and a molecular weight of 607.63 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]-6-propan-2-ylpyrimidine-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]-6-propan-2-ylpyrimidine-4-carboxamide
• PubChem CID: 167245606
• Molecular Formula: C29H34F5N7O2
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.27
• IUPAC Name: N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-propan-2-ylpyrimidine-4-carboxamide
• SMILES: CC(C)c1cc(C(=O)N[C@H](c2cn3ncc(C(NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)ncn1
• InChI: InChI=1S/C29H34F5N7O2/c1-16(2)20-12-21(36-15-35-20)27(43)40-26(18-5-8-28(30,31)9-6-18)22-14-41-23(38-22)11-19(13-37-41)25(17-3-4-17)39-24(42)7-10-29(32,33)34/h11-18,25-26H,3-10H2,1-2H3,(H,39,42)(H,40,43)/t25?,26-/m0/s1
• InChIKey: KODKVENFLYHBIK-AMVUTOCUSA-N
• XLogP: 5.85
• TPSA: 114.17 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	607.63
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]-6-propan-2-ylpyrimidine-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]-6-propan-2-ylpyrimidine-4-carboxamide (CID 167245606) is N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-propan-2-ylpyrimidine-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]-6-propan-2-ylpyrimidine-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]-6-propan-2-ylpyrimidine-4-carboxamide is CC(C)c1cc(C(=O)N[C@H](c2cn3ncc(C(NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)ncn1.

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]-6-propan-2-ylpyrimidine-4-carboxamide?

The InChIKey is KODKVENFLYHBIK-AMVUTOCUSA-N. The full InChI is InChI=1S/C29H34F5N7O2/c1-16(2)20-12-21(36-15-35-20)27(43)40-26(18-5-8-28(30,31)9-6-18)22-14-41-23(38-22)11-19(13-37-41)25(17-3-4-17)39-24(42)7-10-29(32,33)34/h11-18,25-26H,3-10H2,1-2H3,(H,39,42)(H,40,43)/t25?,26-/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]-6-propan-2-ylpyrimidine-4-carboxamide?

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 607.63 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]-6-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 167245606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).