6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide

C18H15FN8O2 — CID 166838795

IUPAC6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
SMILESCc1nc([C@H](C)NC(=O)c2cc(F)cc(C#N)c2)n(-c2cc(C(N)=O)ncn2)n1
InChIInChI=1S/C18H15FN8O2/c1-9(24-18(29)12-3-11(7-20)4-13(19)5-12)17-25-10(2)26-27(17)15-6-14(16(21)28)22-8-23-15/h3-6,8-9H,1-2H3,(H2,21,28)(H,24,29)/t9-/m0/s1
InChIKeyPCTFDLABCUZCNO-VIFPVBQESA-N
MW394.37 g/mol
LogP0.97
Rot. Bonds5

About 6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide

6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide (PubChem CID 166838795) has the molecular formula C18H15FN8O2 and a molecular weight of 394.37 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
PubChem CID166838795
Molecular FormulaC18H15FN8O2
Molecular Weight394.37 g/mol
Exact Mass394.13
IUPAC Name6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
SMILESCc1nc([C@H](C)NC(=O)c2cc(F)cc(C#N)c2)n(-c2cc(C(N)=O)ncn2)n1
InChIInChI=1S/C18H15FN8O2/c1-9(24-18(29)12-3-11(7-20)4-13(19)5-12)17-25-10(2)26-27(17)15-6-14(16(21)28)22-8-23-15/h3-6,8-9H,1-2H3,(H2,21,28)(H,24,29)/t9-/m0/s1
InChIKeyPCTFDLABCUZCNO-VIFPVBQESA-N
XLogP0.97
TPSA152.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide
CID 169318304
3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156721555
6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838733
6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide
CID 166838729
6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838789
N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide
CID 178047121
3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 164936065
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
CID 164930696
3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 167507595
N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 167677596
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
CID 163604754
6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 169318275

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide (CID 166838795) is 6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide is Cc1nc([C@H](C)NC(=O)c2cc(F)cc(C#N)c2)n(-c2cc(C(N)=O)ncn2)n1.
What is the InChIKey of 6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The InChIKey is PCTFDLABCUZCNO-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15FN8O2/c1-9(24-18(29)12-3-11(7-20)4-13(19)5-12)17-25-10(2)26-27(17)15-6-14(16(21)28)22-8-23-15/h3-6,8-9H,1-2H3,(H2,21,28)(H,24,29)/t9-/m0/s1.
What are the key properties of 6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide has a molecular weight of 394.37 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 166838795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).