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

C22H16ClF3N4O3S — CID 58268064

IUPACN-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2c(C)cnc3[nH]ccc23)cc1C(F)(F)F
InChIInChI=1S/C22H16ClF3N4O3S/c1-11-3-4-14(8-16(11)22(24,25)26)34(32,33)30-17-7-13(23)10-28-19(17)20(31)18-12(2)9-29-21-15(18)5-6-27-21/h3-10,30H,1-2H3,(H,27,29)
InChIKeyUTNBQRDEORRIAJ-UHFFFAOYSA-N
MW508.91 g/mol
LogP5.28
Rot. Bonds5

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

N-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268064) has the molecular formula C22H16ClF3N4O3S and a molecular weight of 508.91 g/mol. Its IUPAC name is N-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58268064
Molecular FormulaC22H16ClF3N4O3S
Molecular Weight508.91 g/mol
Exact Mass508.06
IUPAC NameN-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2c(C)cnc3[nH]ccc23)cc1C(F)(F)F
InChIInChI=1S/C22H16ClF3N4O3S/c1-11-3-4-14(8-16(11)22(24,25)26)34(32,33)30-17-7-13(23)10-28-19(17)20(31)18-12(2)9-29-21-15(18)5-6-27-21/h3-10,30H,1-2H3,(H,27,29)
InChIKeyUTNBQRDEORRIAJ-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 N-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 58268064) is N-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2c(C)cnc3[nH]ccc23)cc1C(F)(F)F.
What is the InChIKey of N-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UTNBQRDEORRIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O3S/c1-11-3-4-14(8-16(11)22(24,25)26)34(32,33)30-17-7-13(23)10-28-19(17)20(31)18-12(2)9-29-21-15(18)5-6-27-21/h3-10,30H,1-2H3,(H,27,29).
What are the key properties of N-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
N-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-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 N-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).