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

C21H15ClF3N5O4S — CID 25171030

IUPAC4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H15ClF3N5O4S/c1-34-9-11-6-16(30-35(32,33)12-2-3-15(22)14(7-12)21(23,24)25)18(27-8-11)19(31)17-13-4-5-26-20(13)29-10-28-17/h2-8,10,30H,9H2,1H3,(H,26,28,29)
InChIKeyUYVNFOLDHCHCNU-UHFFFAOYSA-N
MW525.90 g/mol
LogP4.20
Rot. Bonds7

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

4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 25171030) has the molecular formula C21H15ClF3N5O4S and a molecular weight of 525.90 g/mol. Its IUPAC name is 4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID25171030
Molecular FormulaC21H15ClF3N5O4S
Molecular Weight525.90 g/mol
Exact Mass525.05
IUPAC Name4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H15ClF3N5O4S/c1-34-9-11-6-16(30-35(32,33)12-2-3-15(22)14(7-12)21(23,24)25)18(27-8-11)19(31)17-13-4-5-26-20(13)29-10-28-17/h2-8,10,30H,9H2,1H3,(H,26,28,29)
InChIKeyUYVNFOLDHCHCNU-UHFFFAOYSA-N
XLogP4.20
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.90
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ilacirnon
CID 25134303
Ilacirnon Sodium
CID 137552094
4-Chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 25171235
4-Chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 25171028
4-Chloro-N-[5-chloro-2-(7-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 25171029
4-chloro-N-[5-methyl-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 25171233
4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 25171234
N-[5-chloro-2-(6-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)pyridin-3-yl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 44176499
4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)pyridin-3-yl]-3-(1,1-difluoroethyl)benzenesulfonamide
CID 44176500
4-chloro-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methylpyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 44176503
4-chloro-N-[2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methylpyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 44176610
4-chloro-N-[2-(7-hydroxy-5-methoxypyrrolo[2,3-b]pyridine-4-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 44176611

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 25171030) is 4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is COCc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UYVNFOLDHCHCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O4S/c1-34-9-11-6-16(30-35(32,33)12-2-3-15(22)14(7-12)21(23,24)25)18(27-8-11)19(31)17-13-4-5-26-20(13)29-10-28-17/h2-8,10,30H,9H2,1H3,(H,26,28,29).
What are the key properties of 4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 525.90 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25171030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).