5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide

C21H20Cl2F3N5O3S — CID 87089867

IUPAC5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide
SMILESCC(C)NC1(NC(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C=CC=CN1
InChIInChI=1S/C21H20Cl2F3N5O3S/c1-12(2)29-20(7-3-4-8-28-20)30-19(32)18-17(9-13(22)11-27-18)31-35(33,34)14-5-6-16(23)15(10-14)21(24,25)26/h3-12,28-29,31H,1-2H3,(H,30,32)
InChIKeyOIAJVTQPIVXWPT-UHFFFAOYSA-N
MW550.39 g/mol
LogP4.26
Rot. Bonds7

About 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide

5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide (PubChem CID 87089867) has the molecular formula C21H20Cl2F3N5O3S and a molecular weight of 550.39 g/mol. Its IUPAC name is 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide
PubChem CID87089867
Molecular FormulaC21H20Cl2F3N5O3S
Molecular Weight550.39 g/mol
Exact Mass549.06
IUPAC Name5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide
SMILESCC(C)NC1(NC(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C=CC=CN1
InChIInChI=1S/C21H20Cl2F3N5O3S/c1-12(2)29-20(7-3-4-8-28-20)30-19(32)18-17(9-13(22)11-27-18)31-35(33,34)14-5-6-16(23)15(10-14)21(24,25)26/h3-12,28-29,31H,1-2H3,(H,30,32)
InChIKeyOIAJVTQPIVXWPT-UHFFFAOYSA-N
XLogP4.26
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.39
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide (CID 87089867) is 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide is CC(C)NC1(NC(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C=CC=CN1.
What is the InChIKey of 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide?
The InChIKey is OIAJVTQPIVXWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N5O3S/c1-12(2)29-20(7-3-4-8-28-20)30-19(32)18-17(9-13(22)11-27-18)31-35(33,34)14-5-6-16(23)15(10-14)21(24,25)26/h3-12,28-29,31H,1-2H3,(H,30,32).
What are the key properties of 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide?
5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide has a molecular weight of 550.39 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(propan-2-ylamino)-1H-pyridin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 87089867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).