1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide

C28H18ClF3N6O3 — CID 58057004

IUPAC1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(C#Cc2ccc(OC(F)(F)F)cc2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H18ClF3N6O3/c1-16-12-18(15-33)13-21(26(39)34-2)24(16)36-27(40)23-14-19(37-38(23)25-22(29)4-3-11-35-25)8-5-17-6-9-20(10-7-17)41-28(30,31)32/h3-4,6-7,9-14H,1-2H3,(H,34,39)(H,36,40)
InChIKeyFTJXQQKESCNUGV-UHFFFAOYSA-N
MW578.94 g/mol
LogP5.01
Rot. Bonds5

About 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide (PubChem CID 58057004) has the molecular formula C28H18ClF3N6O3 and a molecular weight of 578.94 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide
PubChem CID58057004
Molecular FormulaC28H18ClF3N6O3
Molecular Weight578.94 g/mol
Exact Mass578.11
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(C#Cc2ccc(OC(F)(F)F)cc2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H18ClF3N6O3/c1-16-12-18(15-33)13-21(26(39)34-2)24(16)36-27(40)23-14-19(37-38(23)25-22(29)4-3-11-35-25)8-5-17-6-9-20(10-7-17)41-28(30,31)32/h3-4,6-7,9-14H,1-2H3,(H,34,39)(H,36,40)
InChIKeyFTJXQQKESCNUGV-UHFFFAOYSA-N
XLogP5.01
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.94
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide (CID 58057004) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide is CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(C#Cc2ccc(OC(F)(F)F)cc2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide?
The InChIKey is FTJXQQKESCNUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N6O3/c1-16-12-18(15-33)13-21(26(39)34-2)24(16)36-27(40)23-14-19(37-38(23)25-22(29)4-3-11-35-25)8-5-17-6-9-20(10-7-17)41-28(30,31)32/h3-4,6-7,9-14H,1-2H3,(H,34,39)(H,36,40).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide has a molecular weight of 578.94 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58057004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).