5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid

C35H34F4N8O3 — CID 167602540

IUPAC5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid
SMILESC.Cn1ccc(C(=O)Nc2ccc(Cc3ccc(F)c(F)c3)cn2)n1.Cn1ccc(C(=O)O)n1.Nc1ccc(Cc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C17H14F2N4O.C12H10F2N2.C5H6N2O2.CH4/c1-23-7-6-15(22-23)17(24)21-16-5-3-12(10-20-16)8-11-2-4-13(18)14(19)9-11;13-10-3-1-8(6-11(10)14)5-9-2-4-12(15)16-7-9;1-7-3-2-4(6-7)5(8)9;/h2-7,9-10H,8H2,1H3,(H,20,21,24);1-4,6-7H,5H2,(H2,15,16);2-3H,1H3,(H,8,9);1H4
InChIKeyJXYDBEZCZOBGIQ-UHFFFAOYSA-N
MW690.70 g/mol
LogP6.22
Rot. Bonds7

About 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid

5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid (PubChem CID 167602540) has the molecular formula C35H34F4N8O3 and a molecular weight of 690.70 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid
PubChem CID167602540
Molecular FormulaC35H34F4N8O3
Molecular Weight690.70 g/mol
Exact Mass690.27
IUPAC Name5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid
SMILESC.Cn1ccc(C(=O)Nc2ccc(Cc3ccc(F)c(F)c3)cn2)n1.Cn1ccc(C(=O)O)n1.Nc1ccc(Cc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C17H14F2N4O.C12H10F2N2.C5H6N2O2.CH4/c1-23-7-6-15(22-23)17(24)21-16-5-3-12(10-20-16)8-11-2-4-13(18)14(19)9-11;13-10-3-1-8(6-11(10)14)5-9-2-4-12(15)16-7-9;1-7-3-2-4(6-7)5(8)9;/h2-7,9-10H,8H2,1H3,(H,20,21,24);1-4,6-7H,5H2,(H2,15,16);2-3H,1H3,(H,8,9);1H4
InChIKeyJXYDBEZCZOBGIQ-UHFFFAOYSA-N
XLogP6.22
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.70
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid
CID 86279103
1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid
CID 86279238
1-[(4-Fluorophenyl)methyl]-5-[(6-methylpyridine-3-carbonyl)amino]pyrazole-3-carboxylic acid
CID 168279657
1-[(4-Fluorophenyl)methyl]-5-(pyridine-3-carbonylamino)pyrazole-3-carboxylic acid
CID 168281677
1-[(4-Fluorophenyl)methyl]-5-(pyridine-4-carbonylamino)pyrazole-3-carboxylic acid
CID 168297807
Phenylmethanamine;5-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 67132995
1-(4-fluorophenyl)-N-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-5-methylpyrazole-3-carboxamide
CID 68245757
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 118902703
N-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-3-(hydroxymethyl)-1-methylpyrazole-5-carboxamide
CID 139521951
N-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)-1-methylpyrazole-3-carboxamide
CID 139521992
1-[3-Fluoro-4-[[2-(1-methylpiperidine-4-carbonyl)-1,6-naphthyridin-7-yl]amino]phenyl]pyrazole-3-carboxylic acid
CID 156212326
1-[4-[[3-(Difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
CID 156852726

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid (CID 167602540) is 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid is C.Cn1ccc(C(=O)Nc2ccc(Cc3ccc(F)c(F)c3)cn2)n1.Cn1ccc(C(=O)O)n1.Nc1ccc(Cc2ccc(F)c(F)c2)cn1.
What is the InChIKey of 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid?
The InChIKey is JXYDBEZCZOBGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O.C12H10F2N2.C5H6N2O2.CH4/c1-23-7-6-15(22-23)17(24)21-16-5-3-12(10-20-16)8-11-2-4-13(18)14(19)9-11;13-10-3-1-8(6-11(10)14)5-9-2-4-12(15)16-7-9;1-7-3-2-4(6-7)5(8)9;/h2-7,9-10H,8H2,1H3,(H,20,21,24);1-4,6-7H,5H2,(H2,15,16);2-3H,1H3,(H,8,9);1H4.
What are the key properties of 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid?
5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid has a molecular weight of 690.70 g/mol, XLogP of 6.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 167602540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).