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

C21H16F3N5O3S — CID 25171231

IUPAC4-methyl-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(C)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16F3N5O3S/c1-11-7-16(29-33(31,32)13-4-3-12(2)15(8-13)21(22,23)24)18(26-9-11)19(30)17-14-5-6-25-20(14)28-10-27-17/h3-10,29H,1-2H3,(H,25,27,28)
InChIKeyYOHOPOGTVHNRMK-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.02
Rot. Bonds5

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

4-methyl-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 25171231) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is 4-methyl-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID25171231
Molecular FormulaC21H16F3N5O3S
Molecular Weight475.45 g/mol
Exact Mass475.09
IUPAC Name4-methyl-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(C)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16F3N5O3S/c1-11-7-16(29-33(31,32)13-4-3-12(2)15(8-13)21(22,23)24)18(26-9-11)19(30)17-14-5-6-25-20(14)28-10-27-17/h3-10,29H,1-2H3,(H,25,27,28)
InChIKeyYOHOPOGTVHNRMK-UHFFFAOYSA-N
XLogP4.02
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 25171231) is 4-methyl-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(C)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-methyl-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YOHOPOGTVHNRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c1-11-7-16(29-33(31,32)13-4-3-12(2)15(8-13)21(22,23)24)18(26-9-11)19(30)17-14-5-6-25-20(14)28-10-27-17/h3-10,29H,1-2H3,(H,25,27,28).
What are the key properties of 4-methyl-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-methyl-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 475.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25171231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).