N-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C29H21ClF3N7O3S — CID 25126565

IUPACN-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3cnccc3Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H21ClF3N7O3S/c1-17-4-5-18(13-25(17)39-28-36-12-9-23(38-28)19-3-2-10-34-15-19)27(41)37-20-6-7-24(21(14-20)29(31,32)33)40-44(42,43)26-16-35-11-8-22(26)30/h2-16,40H,1H3,(H,37,41)(H,36,38,39)
InChIKeyGQOMKUIIVWLCTR-UHFFFAOYSA-N
MW640.05 g/mol
LogP6.71
Rot. Bonds8

About N-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

N-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 25126565) has the molecular formula C29H21ClF3N7O3S and a molecular weight of 640.05 g/mol. Its IUPAC name is N-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID25126565
Molecular FormulaC29H21ClF3N7O3S
Molecular Weight640.05 g/mol
Exact Mass639.11
IUPAC NameN-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3cnccc3Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H21ClF3N7O3S/c1-17-4-5-18(13-25(17)39-28-36-12-9-23(38-28)19-3-2-10-34-15-19)27(41)37-20-6-7-24(21(14-20)29(31,32)33)40-44(42,43)26-16-35-11-8-22(26)30/h2-16,40H,1H3,(H,37,41)(H,36,38,39)
InChIKeyGQOMKUIIVWLCTR-UHFFFAOYSA-N
XLogP6.71
TPSA138.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.05
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide 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-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 25126565) is N-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3cnccc3Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is GQOMKUIIVWLCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N7O3S/c1-17-4-5-18(13-25(17)39-28-36-12-9-23(38-28)19-3-2-10-34-15-19)27(41)37-20-6-7-24(21(14-20)29(31,32)33)40-44(42,43)26-16-35-11-8-22(26)30/h2-16,40H,1H3,(H,37,41)(H,36,38,39).
What are the key properties of N-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 640.05 g/mol, XLogP of 6.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 25126565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).