N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide

C29H33F8N7O2 — CID 157030914

About N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide (PubChem CID 157030914) has the molecular formula C29H33F8N7O2 and a molecular weight of 663.61 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]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-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]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
• PubChem CID: 157030914
• Molecular Formula: C29H33F8N7O2
• Molecular Weight: 663.61 g/mol
• Exact Mass: 663.26
• IUPAC Name: N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)N[C@H](c2cn3ncc(C(NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)cnn1CCC(F)(F)F
• InChI: InChI=1S/C29H33F8N7O2/c1-16-20(14-39-43(16)11-10-29(35,36)37)26(46)42-25(18-4-7-27(30,31)8-5-18)21-15-44-22(40-21)12-19(13-38-44)24(17-2-3-17)41-23(45)6-9-28(32,33)34/h12-15,17-18,24-25H,2-11H2,1H3,(H,41,45)(H,42,46)/t24?,25-/m0/s1
• InChIKey: BOPKGZJHDUJAED-BBMPLOMVSA-N
• XLogP: 6.39
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.61
LogP ≤ 5	6.39
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]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-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]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide (CID 157030914) is N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-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]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-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]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide is Cc1c(C(=O)N[C@H](c2cn3ncc(C(NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)cnn1CCC(F)(F)F.

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]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?

The InChIKey is BOPKGZJHDUJAED-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H33F8N7O2/c1-16-20(14-39-43(16)11-10-29(35,36)37)26(46)42-25(18-4-7-27(30,31)8-5-18)21-15-44-22(40-21)12-19(13-38-44)24(17-2-3-17)41-23(45)6-9-28(32,33)34/h12-15,17-18,24-25H,2-11H2,1H3,(H,41,45)(H,42,46)/t24?,25-/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]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide has a molecular weight of 663.61 g/mol, XLogP of 6.39, 11 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]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 157030914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).