4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C21H15ClF3N5O3S — CID 126496942

IUPAC4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(=O)c2ncnc3c2ccn3C)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H15ClF3N5O3S/c1-11-7-16(29-34(32,33)12-3-4-15(22)14(8-12)21(23,24)25)18(26-9-11)19(31)17-13-5-6-30(2)20(13)28-10-27-17/h3-10,29H,1-2H3
InChIKeyYRAAKDOBSBVLCA-UHFFFAOYSA-N
MW509.90 g/mol
LogP4.38
Rot. Bonds5

About 4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 126496942) has the molecular formula C21H15ClF3N5O3S and a molecular weight of 509.90 g/mol. Its IUPAC name is 4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID126496942
Molecular FormulaC21H15ClF3N5O3S
Molecular Weight509.90 g/mol
Exact Mass509.05
IUPAC Name4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(=O)c2ncnc3c2ccn3C)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H15ClF3N5O3S/c1-11-7-16(29-34(32,33)12-3-4-15(22)14(8-12)21(23,24)25)18(26-9-11)19(31)17-13-5-6-30(2)20(13)28-10-27-17/h3-10,29H,1-2H3
InChIKeyYRAAKDOBSBVLCA-UHFFFAOYSA-N
XLogP4.38
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 126496942) is 4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cnc(C(=O)c2ncnc3c2ccn3C)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YRAAKDOBSBVLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O3S/c1-11-7-16(29-34(32,33)12-3-4-15(22)14(8-12)21(23,24)25)18(26-9-11)19(31)17-13-5-6-30(2)20(13)28-10-27-17/h3-10,29H,1-2H3.
What are the key properties of 4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 509.90 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-methyl-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 126496942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).