[2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid

C21H16ClF3N6O4 — CID 122526089

IUPAC[2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid
SMILESCc1cc(C#N)cc(N(C)C(=O)O)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C21H16ClF3N6O4/c1-11-6-12(9-26)7-14(30(2)20(33)34)17(11)28-19(32)15-8-16(35-10-21(23,24)25)29-31(15)18-13(22)4-3-5-27-18/h3-8H,10H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyGJXDMYGAVMHKNO-UHFFFAOYSA-N
MW508.84 g/mol
LogP4.41
Rot. Bonds6

About [2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid

[2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid (PubChem CID 122526089) has the molecular formula C21H16ClF3N6O4 and a molecular weight of 508.84 g/mol. Its IUPAC name is [2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid
PubChem CID122526089
Molecular FormulaC21H16ClF3N6O4
Molecular Weight508.84 g/mol
Exact Mass508.09
IUPAC Name[2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid
SMILESCc1cc(C#N)cc(N(C)C(=O)O)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C21H16ClF3N6O4/c1-11-6-12(9-26)7-14(30(2)20(33)34)17(11)28-19(32)15-8-16(35-10-21(23,24)25)29-31(15)18-13(22)4-3-5-27-18/h3-8H,10H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyGJXDMYGAVMHKNO-UHFFFAOYSA-N
XLogP4.41
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.84
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11851760
[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid
CID 122526088
methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate
CID 71467413
N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 71812878
N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 139400973
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11613439
N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 71467304
methyl N-[2-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]carbamate
CID 140670353
1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 21113385
methyl N-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]carbamate
CID 140670332
[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid
CID 122526119
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane
CID 159513798

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid?
The IUPAC name of [2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid (CID 122526089) is [2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid.
What is the SMILES notation for [2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid?
The canonical SMILES for [2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid is Cc1cc(C#N)cc(N(C)C(=O)O)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of [2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid?
The InChIKey is GJXDMYGAVMHKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N6O4/c1-11-6-12(9-26)7-14(30(2)20(33)34)17(11)28-19(32)15-8-16(35-10-21(23,24)25)29-31(15)18-13(22)4-3-5-27-18/h3-8H,10H2,1-2H3,(H,28,32)(H,33,34).
What are the key properties of [2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid?
[2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid has a molecular weight of 508.84 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid is sourced from PubChem (CID 122526089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).