N-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide

C21H17F2N5O — CID 98914373

IUPACN-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccc(F)c(F)c2)nnn1-c1cccc2cnccc12
InChIInChI=1S/C21H17F2N5O/c1-13-20(21(29)27(2)12-14-6-7-17(22)18(23)10-14)25-26-28(13)19-5-3-4-15-11-24-9-8-16(15)19/h3-11H,12H2,1-2H3
InChIKeyAMSBNYFMYFOUAV-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.67
Rot. Bonds4

About N-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide

N-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide (PubChem CID 98914373) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide
PubChem CID98914373
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC NameN-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccc(F)c(F)c2)nnn1-c1cccc2cnccc12
InChIInChI=1S/C21H17F2N5O/c1-13-20(21(29)27(2)12-14-6-7-17(22)18(23)10-14)25-26-28(13)19-5-3-4-15-11-24-9-8-16(15)19/h3-11H,12H2,1-2H3
InChIKeyAMSBNYFMYFOUAV-UHFFFAOYSA-N
XLogP3.67
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide
CID 111695865
1-isoquinolin-5-yl-5-methyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]triazole-4-carboxamide
CID 166221784
(2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid
CID 119359362
2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid
CID 120522017
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone
CID 166202199
[(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119411822
1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride
CID 119447508
[2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119633171
1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119416900
1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide
CID 96539581
(3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one
CID 97314089
1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-N-methyl-2,3-dihydroindole-2-carboxamide
CID 166224436

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide (CID 98914373) is N-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide is Cc1c(C(=O)N(C)Cc2ccc(F)c(F)c2)nnn1-c1cccc2cnccc12.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide?
The InChIKey is AMSBNYFMYFOUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-13-20(21(29)27(2)12-14-6-7-17(22)18(23)10-14)25-26-28(13)19-5-3-4-15-11-24-9-8-16(15)19/h3-11H,12H2,1-2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide?
N-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide is sourced from PubChem (CID 98914373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).