4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C22H16ClF3N4O3S — CID 58268034

IUPAC4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(=O)c2c(C)cnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C22H16ClF3N4O3S/c1-11-7-17(30-34(32,33)13-3-4-16(23)15(8-13)22(24,25)26)19(28-9-11)20(31)18-12(2)10-29-21-14(18)5-6-27-21/h3-10,30H,1-2H3,(H,27,29)
InChIKeyLZRQJGNVFXLPKF-UHFFFAOYSA-N
MW508.91 g/mol
LogP5.28
Rot. Bonds5

About 4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268034) has the molecular formula C22H16ClF3N4O3S and a molecular weight of 508.91 g/mol. Its IUPAC name is 4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58268034
Molecular FormulaC22H16ClF3N4O3S
Molecular Weight508.91 g/mol
Exact Mass508.06
IUPAC Name4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(=O)c2c(C)cnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C22H16ClF3N4O3S/c1-11-7-17(30-34(32,33)13-3-4-16(23)15(8-13)22(24,25)26)19(28-9-11)20(31)18-12(2)10-29-21-14(18)5-6-27-21/h3-10,30H,1-2H3,(H,27,29)
InChIKeyLZRQJGNVFXLPKF-UHFFFAOYSA-N
XLogP5.28
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.91
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58268034) is 4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cnc(C(=O)c2c(C)cnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LZRQJGNVFXLPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O3S/c1-11-7-17(30-34(32,33)13-3-4-16(23)15(8-13)22(24,25)26)19(28-9-11)20(31)18-12(2)10-29-21-14(18)5-6-27-21/h3-10,30H,1-2H3,(H,27,29).
What are the key properties of 4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 508.91 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).