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

C37H38F4N8O3 — CID 167541868

IUPAC5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane
SMILESC.CCn1ccc(C(=O)Nc2ccc(Cc3cc(F)cc(F)c3)cn2)n1.CCn1ccc(C(=O)O)n1.Nc1ccc(Cc2cc(F)cc(F)c2)cn1
InChIInChI=1S/C18H16F2N4O.C12H10F2N2.C6H8N2O2.CH4/c1-2-24-6-5-16(23-24)18(25)22-17-4-3-12(11-21-17)7-13-8-14(19)10-15(20)9-13;13-10-4-9(5-11(14)6-10)3-8-1-2-12(15)16-7-8;1-2-8-4-3-5(7-8)6(9)10;/h3-6,8-11H,2,7H2,1H3,(H,21,22,25);1-2,4-7H,3H2,(H2,15,16);3-4H,2H2,1H3,(H,9,10);1H4
InChIKeyBHJQEWYKCJFZSI-UHFFFAOYSA-N
MW718.76 g/mol
LogP7.19
Rot. Bonds9

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

5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane (PubChem CID 167541868) has the molecular formula C37H38F4N8O3 and a molecular weight of 718.76 g/mol. Its IUPAC name is 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane.

Molecular Properties

Compound Name5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane
PubChem CID167541868
Molecular FormulaC37H38F4N8O3
Molecular Weight718.76 g/mol
Exact Mass718.30
IUPAC Name5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane
SMILESC.CCn1ccc(C(=O)Nc2ccc(Cc3cc(F)cc(F)c3)cn2)n1.CCn1ccc(C(=O)O)n1.Nc1ccc(Cc2cc(F)cc(F)c2)cn1
InChIInChI=1S/C18H16F2N4O.C12H10F2N2.C6H8N2O2.CH4/c1-2-24-6-5-16(23-24)18(25)22-17-4-3-12(11-21-17)7-13-8-14(19)10-15(20)9-13;13-10-4-9(5-11(14)6-10)3-8-1-2-12(15)16-7-8;1-2-8-4-3-5(7-8)6(9)10;/h3-6,8-11H,2,7H2,1H3,(H,21,22,25);1-2,4-7H,3H2,(H2,15,16);3-4H,2H2,1H3,(H,9,10);1H4
InChIKeyBHJQEWYKCJFZSI-UHFFFAOYSA-N
XLogP7.19
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.76
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane with MolForge

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Related Compounds

1-ethyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19284975
1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methylpyrazole-3-carboxamide;methane;1-methylpyrazole-3-carboxylic acid;palladium;5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridin-2-amine;tetrakis(triphenylphosphane)
CID 167610347
N-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2,6-dimethylpyrimidine-4-carboxamide
CID 155700089
1-ethyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19262297
N-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 139521796
N-[5-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 139522097
N-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 95755153
1-(cyclopropylmethyl)-N-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-6-oxopyridazine-3-carboxamide
CID 139512605
(1-ethylpyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279210
4-[(1-ethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19405969
5-[(4-fluorophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)pyridine-2-carboxamide
CID 139522140
1-ethyl-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrazole-3-carboxamide
CID 95752902

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane?
The IUPAC name of 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane (CID 167541868) is 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane.
What is the SMILES notation for 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane?
The canonical SMILES for 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane is C.CCn1ccc(C(=O)Nc2ccc(Cc3cc(F)cc(F)c3)cn2)n1.CCn1ccc(C(=O)O)n1.Nc1ccc(Cc2cc(F)cc(F)c2)cn1.
What is the InChIKey of 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane?
The InChIKey is BHJQEWYKCJFZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O.C12H10F2N2.C6H8N2O2.CH4/c1-2-24-6-5-16(23-24)18(25)22-17-4-3-12(11-21-17)7-13-8-14(19)10-15(20)9-13;13-10-4-9(5-11(14)6-10)3-8-1-2-12(15)16-7-8;1-2-8-4-3-5(7-8)6(9)10;/h3-6,8-11H,2,7H2,1H3,(H,21,22,25);1-2,4-7H,3H2,(H2,15,16);3-4H,2H2,1H3,(H,9,10);1H4.
What are the key properties of 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane?
5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane has a molecular weight of 718.76 g/mol, XLogP of 7.19, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-ethylpyrazole-3-carboxamide;1-ethylpyrazole-3-carboxylic acid;methane is sourced from PubChem (CID 167541868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).