N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C29H21ClF3N7O3S — CID 25126566

IUPACN-[4-[(6-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)c3ccc(Cl)nc3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H21ClF3N7O3S/c1-17-4-5-18(13-25(17)39-28-35-12-10-23(38-28)19-3-2-11-34-15-19)27(41)37-20-6-8-24(22(14-20)29(31,32)33)40-44(42,43)21-7-9-26(30)36-16-21/h2-16,40H,1H3,(H,37,41)(H,35,38,39)
InChIKeyXJBNYSDWVCLVJW-UHFFFAOYSA-N
MW640.05 g/mol
LogP6.71
Rot. Bonds8

About N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 25126566) has the molecular formula C29H21ClF3N7O3S and a molecular weight of 640.05 g/mol. Its IUPAC name is N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID25126566
Molecular FormulaC29H21ClF3N7O3S
Molecular Weight640.05 g/mol
Exact Mass639.11
IUPAC NameN-[4-[(6-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)c3ccc(Cl)nc3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H21ClF3N7O3S/c1-17-4-5-18(13-25(17)39-28-35-12-10-23(38-28)19-3-2-11-34-15-19)27(41)37-20-6-8-24(22(14-20)29(31,32)33)40-44(42,43)21-7-9-26(30)36-16-21/h2-16,40H,1H3,(H,37,41)(H,35,38,39)
InChIKeyXJBNYSDWVCLVJW-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 25126566) is N-[4-[(6-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-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[4-[(6-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)c3ccc(Cl)nc3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is XJBNYSDWVCLVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N7O3S/c1-17-4-5-18(13-25(17)39-28-35-12-10-23(38-28)19-3-2-11-34-15-19)27(41)37-20-6-8-24(22(14-20)29(31,32)33)40-44(42,43)21-7-9-26(30)36-16-21/h2-16,40H,1H3,(H,37,41)(H,35,38,39).
What are the key properties of N-[4-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[4-[(6-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-[(6-chloro-3-pyridinyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 25126566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).