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

C27H30F5N11O3 — CID 177343384

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-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-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-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 177343384) has the molecular formula C27H30F5N11O3 and a molecular weight of 651.60 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-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-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-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: 177343384
• Molecular Formula: C27H30F5N11O3
• Molecular Weight: 651.60 g/mol
• Exact Mass: 651.25
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-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([C@H](C)c4nnnn4C)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C27H30F5N11O3/c1-13(22-37-40-41-42(22)3)25(10-18(27(30,31)32)35-24(25)45)9-15-8-19-34-17(12-43(19)33-11-15)21(16-4-6-26(28,29)7-5-16)36-23(44)20-14(2)38-46-39-20/h8,11-13,16,18,21H,4-7,9-10H2,1-3H3,(H,35,45)(H,36,44)/t13-,18+,21+,25+/m1/s1
• InChIKey: KMSZRMDIUMNWOC-SOWNMLFYSA-N
• XLogP: 3.02
• TPSA: 170.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.60
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-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-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-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 177343384) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-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-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-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-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-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([C@H](C)c4nnnn4C)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-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-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 KMSZRMDIUMNWOC-SOWNMLFYSA-N. The full InChI is InChI=1S/C27H30F5N11O3/c1-13(22-37-40-41-42(22)3)25(10-18(27(30,31)32)35-24(25)45)9-15-8-19-34-17(12-43(19)33-11-15)21(16-4-6-26(28,29)7-5-16)36-23(44)20-14(2)38-46-39-20/h8,11-13,16,18,21H,4-7,9-10H2,1-3H3,(H,35,45)(H,36,44)/t13-,18+,21+,25+/m1/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-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-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-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 651.60 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-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 177343384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).