trans-(1R,2R)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-(1,3,4-oxadiazol-2-ylmethyl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide

C27H27F8N7O3 — CID 177343642

About trans-(1R,2R)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-(1,3,4-oxadiazol-2-ylmethyl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-(1,3,4-oxadiazol-2-ylmethyl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 177343642) has the molecular formula C27H27F8N7O3 and a molecular weight of 649.54 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-(1,3,4-oxadiazol-2-ylmethyl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-(1,3,4-oxadiazol-2-ylmethyl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
• PubChem CID: 177343642
• Molecular Formula: C27H27F8N7O3
• Molecular Weight: 649.54 g/mol
• Exact Mass: 649.20
• IUPAC Name: trans-(1R,2R)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-(1,3,4-oxadiazol-2-ylmethyl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
• SMILES: O=C(N[C@H](c1cn2ncc(C[C@@]3(Cc4nnco4)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)[C@@H]1C[C@H]1C(F)(F)F
• InChI: InChI=1S/C27H27F8N7O3/c28-25(29)3-1-14(2-4-25)21(40-22(43)15-6-16(15)26(30,31)32)17-11-42-19(38-17)5-13(10-37-42)7-24(9-20-41-36-12-45-20)8-18(27(33,34)35)39-23(24)44/h5,10-12,14-16,18,21H,1-4,6-9H2,(H,39,44)(H,40,43)/t15-,16-,18+,21+,24+/m1/s1
• InChIKey: LDJYVNGGJDFHLA-NBVNJIKMSA-N
• XLogP: 4.52
• TPSA: 127.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.54
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2R)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-(1,3,4-oxadiazol-2-ylmethyl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (CID 177343642) is trans-(1R,2R)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-(1,3,4-oxadiazol-2-ylmethyl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,2R)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-(1,3,4-oxadiazol-2-ylmethyl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is O=C(N[C@H](c1cn2ncc(C[C@@]3(Cc4nnco4)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)[C@@H]1C[C@H]1C(F)(F)F.

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

The InChIKey is LDJYVNGGJDFHLA-NBVNJIKMSA-N. The full InChI is InChI=1S/C27H27F8N7O3/c28-25(29)3-1-14(2-4-25)21(40-22(43)15-6-16(15)26(30,31)32)17-11-42-19(38-17)5-13(10-37-42)7-24(9-20-41-36-12-45-20)8-18(27(33,34)35)39-23(24)44/h5,10-12,14-16,18,21H,1-4,6-9H2,(H,39,44)(H,40,43)/t15-,16-,18+,21+,24+/m1/s1.

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

trans-(1R,2R)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-(1,3,4-oxadiazol-2-ylmethyl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 649.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-(1,3,4-oxadiazol-2-ylmethyl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 177343642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).