N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide

C29H36F5N7O3 — CID 170339879

About N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide

N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 170339879) has the molecular formula C29H36F5N7O3 and a molecular weight of 625.64 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 170339879
• Molecular Formula: C29H36F5N7O3
• Molecular Weight: 625.64 g/mol
• Exact Mass: 625.28
• IUPAC Name: N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)NC(c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)c(OC(C)C)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C29H36F5N7O3/c1-4-40-22(7-10-36-40)27(43)38-25(17-5-8-28(30,31)9-6-17)21-15-41-24(37-21)13-23(44-16(2)3)20(39-41)12-18-11-19(29(32,33)34)14-35-26(18)42/h7,10,13,15-19,25H,4-6,8-9,11-12,14H2,1-3H3,(H,35,42)(H,38,43)/t18?,19-,25?/m1/s1
• InChIKey: OZSIHJWSTAADOX-FAFRJYIDSA-N
• XLogP: 4.89
• TPSA: 115.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.64
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide (CID 170339879) is N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NC(c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)c(OC(C)C)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is OZSIHJWSTAADOX-FAFRJYIDSA-N. The full InChI is InChI=1S/C29H36F5N7O3/c1-4-40-22(7-10-36-40)27(43)38-25(17-5-8-28(30,31)9-6-17)21-15-41-24(37-21)13-23(44-16(2)3)20(39-41)12-18-11-19(29(32,33)34)14-35-26(18)42/h7,10,13,15-19,25H,4-6,8-9,11-12,14H2,1-3H3,(H,35,42)(H,38,43)/t18?,19-,25?/m1/s1.

What are the key properties of N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?

N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 625.64 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 170339879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).