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

C28H32F7N7O2 — CID 167245917

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

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-methylpyrazole-4-carboxamide (PubChem CID 167245917) has the molecular formula C28H32F7N7O2 and a molecular weight of 631.60 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]-1-(2,2-difluoroethyl)-5-methylpyrazole-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]-1-(2,2-difluoroethyl)-5-methylpyrazole-4-carboxamide
• PubChem CID: 167245917
• Molecular Formula: C28H32F7N7O2
• Molecular Weight: 631.60 g/mol
• Exact Mass: 631.25
• IUPAC Name: N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-methylpyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)N[C@H](c2cn3ncc(C(NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)cnn1CC(F)F
• InChI: InChI=1S/C28H32F7N7O2/c1-15-19(12-37-41(15)14-21(29)30)26(44)40-25(17-4-7-27(31,32)8-5-17)20-13-42-22(38-20)10-18(11-36-42)24(16-2-3-16)39-23(43)6-9-28(33,34)35/h10-13,16-17,21,24-25H,2-9,14H2,1H3,(H,39,43)(H,40,44)/t24?,25-/m0/s1
• InChIKey: VOVPPAKGPXRPGI-BBMPLOMVSA-N
• XLogP: 5.71
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.60
LogP ≤ 5	5.71
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]-1-(2,2-difluoroethyl)-5-methylpyrazole-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]-1-(2,2-difluoroethyl)-5-methylpyrazole-4-carboxamide (CID 167245917) is N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-methylpyrazole-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]-1-(2,2-difluoroethyl)-5-methylpyrazole-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]-1-(2,2-difluoroethyl)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)N[C@H](c2cn3ncc(C(NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)cnn1CC(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]-1-(2,2-difluoroethyl)-5-methylpyrazole-4-carboxamide?

The InChIKey is VOVPPAKGPXRPGI-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H32F7N7O2/c1-15-19(12-37-41(15)14-21(29)30)26(44)40-25(17-4-7-27(31,32)8-5-17)20-13-42-22(38-20)10-18(11-36-42)24(16-2-3-16)39-23(43)6-9-28(33,34)35/h10-13,16-17,21,24-25H,2-9,14H2,1H3,(H,39,43)(H,40,44)/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]-1-(2,2-difluoroethyl)-5-methylpyrazole-4-carboxamide?

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-(2,2-difluoroethyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 631.60 g/mol, XLogP of 5.71, 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]-1-(2,2-difluoroethyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 167245917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).