N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C27H24F6N8O2 — CID 164612816

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)F)c3nnc4ccc(F)cn34)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C27H24F6N8O2/c1-12-21(40-43-39-12)26(42)36-22(13-6-8-27(32,33)9-7-13)24-34-17-4-3-15(20(31)23(17)35-24)16(10-18(29)30)25-38-37-19-5-2-14(28)11-41(19)25/h2-5,11,13,16,18,22H,6-10H2,1H3,(H,34,35)(H,36,42)/t16-,22-/m0/s1
InChIKeyIYKHDOHLMCWRRV-AOMKIAJQSA-N
MW606.53 g/mol
LogP5.66
Rot. Bonds8

About N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 164612816) has the molecular formula C27H24F6N8O2 and a molecular weight of 606.53 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID164612816
Molecular FormulaC27H24F6N8O2
Molecular Weight606.53 g/mol
Exact Mass606.19
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)F)c3nnc4ccc(F)cn34)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C27H24F6N8O2/c1-12-21(40-43-39-12)26(42)36-22(13-6-8-27(32,33)9-7-13)24-34-17-4-3-15(20(31)23(17)35-24)16(10-18(29)30)25-38-37-19-5-2-14(28)11-41(19)25/h2-5,11,13,16,18,22H,6-10H2,1H3,(H,34,35)(H,36,42)/t16-,22-/m0/s1
InChIKeyIYKHDOHLMCWRRV-AOMKIAJQSA-N
XLogP5.66
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 164612816) is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)F)c3nnc4ccc(F)cn34)ccc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is IYKHDOHLMCWRRV-AOMKIAJQSA-N. The full InChI is InChI=1S/C27H24F6N8O2/c1-12-21(40-43-39-12)26(42)36-22(13-6-8-27(32,33)9-7-13)24-34-17-4-3-15(20(31)23(17)35-24)16(10-18(29)30)25-38-37-19-5-2-14(28)11-41(19)25/h2-5,11,13,16,18,22H,6-10H2,1H3,(H,34,35)(H,36,42)/t16-,22-/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 606.53 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 164612816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).