N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide

C21H17Cl2F3N6O3 — CID 50905646

IUPACN-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CNC(=O)C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C21H17Cl2F3N6O3/c1-10-6-11(22)7-13(18(33)27-2)16(10)30-19(34)15-8-12(9-29-20(35)21(24,25)26)31-32(15)17-14(23)4-3-5-28-17/h3-8H,9H2,1-2H3,(H,27,33)(H,29,35)(H,30,34)
InChIKeyDEDDZTXEIAXPTM-UHFFFAOYSA-N
MW529.31 g/mol
LogP3.67
Rot. Bonds6

About N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide

N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide (PubChem CID 50905646) has the molecular formula C21H17Cl2F3N6O3 and a molecular weight of 529.31 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide
PubChem CID50905646
Molecular FormulaC21H17Cl2F3N6O3
Molecular Weight529.31 g/mol
Exact Mass528.07
IUPAC NameN-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CNC(=O)C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C21H17Cl2F3N6O3/c1-10-6-11(22)7-13(18(33)27-2)16(10)30-19(34)15-8-12(9-29-20(35)21(24,25)26)31-32(15)17-14(23)4-3-5-28-17/h3-8H,9H2,1-2H3,(H,27,33)(H,29,35)(H,30,34)
InChIKeyDEDDZTXEIAXPTM-UHFFFAOYSA-N
XLogP3.67
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.31
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 135564546
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CID 118308285
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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide (CID 50905646) is N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CNC(=O)C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide?
The InChIKey is DEDDZTXEIAXPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N6O3/c1-10-6-11(22)7-13(18(33)27-2)16(10)30-19(34)15-8-12(9-29-20(35)21(24,25)26)31-32(15)17-14(23)4-3-5-28-17/h3-8H,9H2,1-2H3,(H,27,33)(H,29,35)(H,30,34).
What are the key properties of N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide?
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide has a molecular weight of 529.31 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 50905646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).