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

C27H23F5N10O2 — CID 164616712

IUPACN-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3,3-difluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)F)c3nnc4cnc(C#N)cn34)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C27H23F5N10O2/c1-12-21(41-44-40-12)26(43)37-22(13-4-6-27(31,32)7-5-13)24-35-17-3-2-15(20(30)23(17)36-24)16(8-18(28)29)25-39-38-19-10-34-14(9-33)11-42(19)25/h2-3,10-11,13,16,18,22H,4-8H2,1H3,(H,35,36)(H,37,43)/t16-,22-/m0/s1
InChIKeyDBZDPWWBYQNILC-AOMKIAJQSA-N
MW614.54 g/mol
LogP4.79
Rot. Bonds8

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

N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3,3-difluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 164616712) has the molecular formula C27H23F5N10O2 and a molecular weight of 614.54 g/mol. Its IUPAC name is N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3,3-difluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3,3-difluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID164616712
Molecular FormulaC27H23F5N10O2
Molecular Weight614.54 g/mol
Exact Mass614.19
IUPAC NameN-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3,3-difluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)F)c3nnc4cnc(C#N)cn34)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C27H23F5N10O2/c1-12-21(41-44-40-12)26(43)37-22(13-4-6-27(31,32)7-5-13)24-35-17-3-2-15(20(30)23(17)36-24)16(8-18(28)29)25-39-38-19-10-34-14(9-33)11-42(19)25/h2-3,10-11,13,16,18,22H,4-8H2,1H3,(H,35,36)(H,37,43)/t16-,22-/m0/s1
InChIKeyDBZDPWWBYQNILC-AOMKIAJQSA-N
XLogP4.79
TPSA163.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

IL-17 modulator 5
CID 162679323
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
CID 154642651
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
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 164618188
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-3,3-difluoro-1-(6-fluoroimidazo[1,2-a]pyridin-3-yl)propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 164618645
N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(1S)-3,3,3-trifluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 164622268
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 154642753
US12252491, Example 23
CID 154984104
4-amino-5-[4-[(6-tert-butyl-1H-benzimidazol-2-yl)amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 16124378
4-amino-5-[4-[(6-cyano-1H-benzimidazol-2-yl)amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 16221840
4-amino-N-(2,2,2-trifluoroethyl)-5-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 16221843
4-amino-5-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 16221939

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3,3-difluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3,3-difluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 164616712) is N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3,3-difluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3,3-difluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3,3-difluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)F)c3nnc4cnc(C#N)cn34)ccc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3,3-difluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is DBZDPWWBYQNILC-AOMKIAJQSA-N. The full InChI is InChI=1S/C27H23F5N10O2/c1-12-21(41-44-40-12)26(43)37-22(13-4-6-27(31,32)7-5-13)24-35-17-3-2-15(20(30)23(17)36-24)16(8-18(28)29)25-39-38-19-10-34-14(9-33)11-42(19)25/h2-3,10-11,13,16,18,22H,4-8H2,1H3,(H,35,36)(H,37,43)/t16-,22-/m0/s1.
What are the key properties of N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3,3-difluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3,3-difluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 614.54 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3,3-difluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 164616712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).