5-cyano-N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]thiophene-3-carboxamide

C26H25F5N6O2S — CID 170340057

About 5-cyano-N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]thiophene-3-carboxamide

5-cyano-N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]thiophene-3-carboxamide (PubChem CID 170340057) has the molecular formula C26H25F5N6O2S and a molecular weight of 580.58 g/mol. Its IUPAC name is 5-cyano-N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]thiophene-3-carboxamide
• PubChem CID: 170340057
• Molecular Formula: C26H25F5N6O2S
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.17
• IUPAC Name: 5-cyano-N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]thiophene-3-carboxamide
• SMILES: N#Cc1cc(C(=O)NC(c2cn3nc(CC4C[C@@H](C(F)(F)F)CNC4=O)ccc3n2)C2CCC(F)(F)CC2)cs1
• InChI: InChI=1S/C26H25F5N6O2S/c27-25(28)5-3-14(4-6-25)22(35-24(39)16-9-19(10-32)40-13-16)20-12-37-21(34-20)2-1-18(36-37)8-15-7-17(26(29,30)31)11-33-23(15)38/h1-2,9,12-15,17,22H,3-8,11H2,(H,33,38)(H,35,39)/t15?,17-,22?/m1/s1
• InChIKey: YTHHMFBBQLIGJY-WIVVBHTDSA-N
• XLogP: 4.82
• TPSA: 112.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-cyano-N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]thiophene-3-carboxamide (CID 170340057) is 5-cyano-N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]thiophene-3-carboxamide.

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

The canonical SMILES for 5-cyano-N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]thiophene-3-carboxamide is N#Cc1cc(C(=O)NC(c2cn3nc(CC4C[C@@H](C(F)(F)F)CNC4=O)ccc3n2)C2CCC(F)(F)CC2)cs1.

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

The InChIKey is YTHHMFBBQLIGJY-WIVVBHTDSA-N. The full InChI is InChI=1S/C26H25F5N6O2S/c27-25(28)5-3-14(4-6-25)22(35-24(39)16-9-19(10-32)40-13-16)20-12-37-21(34-20)2-1-18(36-37)8-15-7-17(26(29,30)31)11-33-23(15)38/h1-2,9,12-15,17,22H,3-8,11H2,(H,33,38)(H,35,39)/t15?,17-,22?/m1/s1.

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

5-cyano-N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]thiophene-3-carboxamide has a molecular weight of 580.58 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 170340057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).