1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide

C14H8F4N4O3S — CID 44512105

IUPAC1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)C(F)(F)F)c1F)c1c[nH]c2ncncc12
InChIInChI=1S/C14H8F4N4O3S/c15-11-7(2-1-3-10(11)22-26(24,25)14(16,17)18)12(23)8-5-20-13-9(8)4-19-6-21-13/h1-6,22H,(H,19,20,21)
InChIKeyCZOKPGQRRIMBJW-UHFFFAOYSA-N
MW388.30 g/mol
LogP2.59
Rot. Bonds4

About 1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide (PubChem CID 44512105) has the molecular formula C14H8F4N4O3S and a molecular weight of 388.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide
PubChem CID44512105
Molecular FormulaC14H8F4N4O3S
Molecular Weight388.30 g/mol
Exact Mass388.03
IUPAC Name1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)C(F)(F)F)c1F)c1c[nH]c2ncncc12
InChIInChI=1S/C14H8F4N4O3S/c15-11-7(2-1-3-10(11)22-26(24,25)14(16,17)18)12(23)8-5-20-13-9(8)4-19-6-21-13/h1-6,22H,(H,19,20,21)
InChIKeyCZOKPGQRRIMBJW-UHFFFAOYSA-N
XLogP2.59
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide
CID 66647187
3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
CID 90116764
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]cyclohexanesulfonamide
CID 66646625
N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide
CID 66644449
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248889
N-[2-fluoro-3-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-phenylmethanesulfonamide
CID 146302460
5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 90117169
N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-2-sulfonamide
CID 90117036
N-[2-fluoro-3-[5-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 90116656
N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248865
2-fluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzamide
CID 68752286
1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 90116741

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide (CID 44512105) is 1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide is O=C(c1cccc(NS(=O)(=O)C(F)(F)F)c1F)c1c[nH]c2ncncc12.
What is the InChIKey of 1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide?
The InChIKey is CZOKPGQRRIMBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N4O3S/c15-11-7(2-1-3-10(11)22-26(24,25)14(16,17)18)12(23)8-5-20-13-9(8)4-19-6-21-13/h1-6,22H,(H,19,20,21).
What are the key properties of 1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide has a molecular weight of 388.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide is sourced from PubChem (CID 44512105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).