2-[(S)-[7-[(R)-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 166500374

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

2-[(S)-[7-[(R)-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 166500374) has the molecular formula C29H34F5N7O2 and a molecular weight of 607.63 g/mol. Its IUPAC name is 2-[(S)-[7-[(R)-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: 2-[(S)-[7-[(R)-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: 166500374
• Molecular Formula: C29H34F5N7O2
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.27
• IUPAC Name: 2-[(S)-[7-[(R)-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(N)=O)nc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C29H34F5N7O2/c1-15(2)19-12-20(26(35)43)39-27(38-19)24(16-5-8-28(30,31)9-6-16)21-14-41-22(37-21)11-18(13-36-41)25(17-3-4-17)40-23(42)7-10-29(32,33)34/h11-17,24-25H,3-10H2,1-2H3,(H2,35,43)(H,40,42)/t24-,25+/m0/s1
• InChIKey: AFBFNHXCABPRLM-LOSJGSFVSA-N
• XLogP: 5.61
• TPSA: 128.16 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	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[7-[(R)-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 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-propan-2-ylpyrimidine-4-carboxamide (CID 166500374) is 2-[(S)-[7-[(R)-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 2-[(S)-[7-[(R)-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 2-[(S)-[7-[(R)-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(N)=O)nc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)n1.

What is the InChIKey of 2-[(S)-[7-[(R)-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 AFBFNHXCABPRLM-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H34F5N7O2/c1-15(2)19-12-20(26(35)43)39-27(38-19)24(16-5-8-28(30,31)9-6-16)21-14-41-22(37-21)11-18(13-36-41)25(17-3-4-17)40-23(42)7-10-29(32,33)34/h11-17,24-25H,3-10H2,1-2H3,(H2,35,43)(H,40,42)/t24-,25+/m0/s1.

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

2-[(S)-[7-[(R)-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 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-[7-[(R)-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 166500374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).