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

C28H23F6N9O2 — CID 162679323

IUPACN-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,3,3-trifluoropropyl]-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)F)c3nnc4ccc(C#N)cn34)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H23F6N9O2/c1-13-21(42-45-41-13)26(44)38-22(15-6-8-27(30,31)9-7-15)24-36-18-4-3-16(20(29)23(18)37-24)17(10-28(32,33)34)25-40-39-19-5-2-14(11-35)12-43(19)25/h2-5,12,15,17,22H,6-10H2,1H3,(H,36,37)(H,38,44)/t17-,22-/m0/s1
InChIKeyOXISIPGDBSNEQE-JTSKRJEESA-N
MW631.54 g/mol
LogP5.69
Rot. Bonds7

About N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,3,3-trifluoropropyl]-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]pyridin-3-yl)-3,3,3-trifluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 162679323) has the molecular formula C28H23F6N9O2 and a molecular weight of 631.54 g/mol. Its IUPAC name is N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,3,3-trifluoropropyl]-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]pyridin-3-yl)-3,3,3-trifluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID162679323
Molecular FormulaC28H23F6N9O2
Molecular Weight631.54 g/mol
Exact Mass631.19
IUPAC NameN-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,3,3-trifluoropropyl]-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)F)c3nnc4ccc(C#N)cn34)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H23F6N9O2/c1-13-21(42-45-41-13)26(44)38-22(15-6-8-27(30,31)9-7-15)24-36-18-4-3-16(20(29)23(18)37-24)17(10-28(32,33)34)25-40-39-19-5-2-14(11-35)12-43(19)25/h2-5,12,15,17,22H,6-10H2,1H3,(H,36,37)(H,38,44)/t17-,22-/m0/s1
InChIKeyOXISIPGDBSNEQE-JTSKRJEESA-N
XLogP5.69
TPSA150.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.54
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,3,3-trifluoropropyl]-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

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)-[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
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
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-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 16221940
4-amino-5-[4-[[5-(3,3-difluoropyrrolidin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 16222771
4-amino-5-[3-fluoro-4-[(5-pyrrolidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 16222880

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,3,3-trifluoropropyl]-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]pyridin-3-yl)-3,3,3-trifluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 162679323) is N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,3,3-trifluoropropyl]-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]pyridin-3-yl)-3,3,3-trifluoropropyl]-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]pyridin-3-yl)-3,3,3-trifluoropropyl]-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)F)c3nnc4ccc(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]pyridin-3-yl)-3,3,3-trifluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is OXISIPGDBSNEQE-JTSKRJEESA-N. The full InChI is InChI=1S/C28H23F6N9O2/c1-13-21(42-45-41-13)26(44)38-22(15-6-8-27(30,31)9-7-15)24-36-18-4-3-16(20(29)23(18)37-24)17(10-28(32,33)34)25-40-39-19-5-2-14(11-35)12-43(19)25/h2-5,12,15,17,22H,6-10H2,1H3,(H,36,37)(H,38,44)/t17-,22-/m0/s1.
What are the key properties of N-[(S)-[5-[(1S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,3,3-trifluoropropyl]-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]pyridin-3-yl)-3,3,3-trifluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 631.54 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]pyridin-3-yl)-3,3,3-trifluoropropyl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 162679323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).