N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C27H29F5N10O3 — CID 177343633

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 177343633) has the molecular formula C27H29F5N10O3 and a molecular weight of 636.59 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 177343633
• Molecular Formula: C27H29F5N10O3
• Molecular Weight: 636.59 g/mol
• Exact Mass: 636.23
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• SMILES: Cc1nonc1C(=O)N[C@H](c1cn2ncc(C[C@@]3(Cc4cnnn4C)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C27H29F5N10O3/c1-14-21(39-45-38-14)23(43)37-22(16-3-5-26(28,29)6-4-16)18-13-42-20(35-18)7-15(11-34-42)8-25(9-17-12-33-40-41(17)2)10-19(27(30,31)32)36-24(25)44/h7,11-13,16,19,22H,3-6,8-10H2,1-2H3,(H,36,44)(H,37,43)/t19-,22-,25+/m0/s1
• InChIKey: CUMOVOQENYXIET-KIVTUJJHSA-N
• XLogP: 3.07
• TPSA: 158.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.59
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 177343633) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1cn2ncc(C[C@@]3(Cc4cnnn4C)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is CUMOVOQENYXIET-KIVTUJJHSA-N. The full InChI is InChI=1S/C27H29F5N10O3/c1-14-21(39-45-38-14)23(43)37-22(16-3-5-26(28,29)6-4-16)18-13-42-20(35-18)7-15(11-34-42)8-25(9-17-12-33-40-41(17)2)10-19(27(30,31)32)36-24(25)44/h7,11-13,16,19,22H,3-6,8-10H2,1-2H3,(H,36,44)(H,37,43)/t19-,22-,25+/m0/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 636.59 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 177343633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).