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

C28H36F5N7O2 — CID 157030472

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

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 157030472) has the molecular formula C28H36F5N7O2 and a molecular weight of 597.63 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 157030472
• Molecular Formula: C28H36F5N7O2
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.29
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)C(NC(=O)CCC(F)(F)F)c1cnn2cc([C@@H](NC(=O)c3ccnn3C(C)C)C3CCC(F)(F)CC3)nc2c1
• InChI: InChI=1S/C28H36F5N7O2/c1-16(2)24(37-23(41)7-11-28(31,32)33)19-13-22-36-20(15-39(22)35-14-19)25(18-5-9-27(29,30)10-6-18)38-26(42)21-8-12-34-40(21)17(3)4/h8,12-18,24-25H,5-7,9-11H2,1-4H3,(H,37,41)(H,38,42)/t24?,25-/m0/s1
• InChIKey: TYTMIKAMSVSIEZ-BBMPLOMVSA-N
• XLogP: 5.96
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 157030472) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)C(NC(=O)CCC(F)(F)F)c1cnn2cc([C@@H](NC(=O)c3ccnn3C(C)C)C3CCC(F)(F)CC3)nc2c1.

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

The InChIKey is TYTMIKAMSVSIEZ-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H36F5N7O2/c1-16(2)24(37-23(41)7-11-28(31,32)33)19-13-22-36-20(15-39(22)35-14-19)25(18-5-9-27(29,30)10-6-18)38-26(42)21-8-12-34-40(21)17(3)4/h8,12-18,24-25H,5-7,9-11H2,1-4H3,(H,37,41)(H,38,42)/t24?,25-/m0/s1.

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

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 597.63 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 157030472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).