N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide

C28H35F4N7O2 — CID 157030964

About N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 157030964) has the molecular formula C28H35F4N7O2 and a molecular weight of 577.63 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 157030964
• Molecular Formula: C28H35F4N7O2
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.28
• IUPAC Name: N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CC(C)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H35F4N7O2/c1-16(2)39-21(8-11-33-39)26(41)37-25(18-6-9-28(31,32)10-7-18)20-15-38-22(35-20)12-19(14-34-38)24(17-4-5-17)36-23(40)13-27(3,29)30/h8,11-12,14-18,24-25H,4-7,9-10,13H2,1-3H3,(H,36,40)(H,37,41)/t24-,25+/m1/s1
• InChIKey: NXIYRXHQGQPSLN-RPBOFIJWSA-N
• XLogP: 5.42
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 157030964) is N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CC(C)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.

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

The InChIKey is NXIYRXHQGQPSLN-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H35F4N7O2/c1-16(2)39-21(8-11-33-39)26(41)37-25(18-6-9-28(31,32)10-7-18)20-15-38-22(35-20)12-19(14-34-38)24(17-4-5-17)36-23(40)13-27(3,29)30/h8,11-12,14-18,24-25H,4-7,9-10,13H2,1-3H3,(H,36,40)(H,37,41)/t24-,25+/m1/s1.

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

N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 577.63 g/mol, XLogP of 5.42, 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)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 157030964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).