N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide

C23H13ClF5N7O — CID 135132279

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)C1=C(C(F)(F)F)C(c2cccc3c(C(F)F)nccc23)N=C1
InChIInChI=1S/C23H13ClF5N7O/c24-16-8-11(9-32-21(16)36-33-6-7-34-36)35-22(37)15-10-31-18(17(15)23(27,28)29)13-2-1-3-14-12(13)4-5-30-19(14)20(25)26/h1-10,18,20H,(H,35,37)
InChIKeyBELSQCJNZCMPBL-UHFFFAOYSA-N
MW533.85 g/mol
LogP5.42
Rot. Bonds5

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide (PubChem CID 135132279) has the molecular formula C23H13ClF5N7O and a molecular weight of 533.85 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide
PubChem CID135132279
Molecular FormulaC23H13ClF5N7O
Molecular Weight533.85 g/mol
Exact Mass533.08
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)C1=C(C(F)(F)F)C(c2cccc3c(C(F)F)nccc23)N=C1
InChIInChI=1S/C23H13ClF5N7O/c24-16-8-11(9-32-21(16)36-33-6-7-34-36)35-22(37)15-10-31-18(17(15)23(27,28)29)13-2-1-3-14-12(13)4-5-30-19(14)20(25)26/h1-10,18,20H,(H,35,37)
InChIKeyBELSQCJNZCMPBL-UHFFFAOYSA-N
XLogP5.42
TPSA97.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.85
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide (CID 135132279) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)C1=C(C(F)(F)F)C(c2cccc3c(C(F)F)nccc23)N=C1.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide?
The InChIKey is BELSQCJNZCMPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF5N7O/c24-16-8-11(9-32-21(16)36-33-6-7-34-36)35-22(37)15-10-31-18(17(15)23(27,28)29)13-2-1-3-14-12(13)4-5-30-19(14)20(25)26/h1-10,18,20H,(H,35,37).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide has a molecular weight of 533.85 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-[1-(difluoromethyl)isoquinolin-5-yl]-3-(trifluoromethyl)-2H-pyrrole-4-carboxamide is sourced from PubChem (CID 135132279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).