N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide

C21H13F5N4O4S — CID 66644586

IUPACN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIInChI=1S/C21H13F5N4O4S/c1-34-20-15-12(8-27-19(15)28-9-29-20)18(31)16-13(22)6-7-14(17(16)23)30-35(32,33)11-4-2-10(3-5-11)21(24,25)26/h2-9,30H,1H3,(H,27,28,29)
InChIKeyCQCHGINJELMJDM-UHFFFAOYSA-N
MW512.42 g/mol
LogP4.30
Rot. Bonds6

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

N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 66644586) has the molecular formula C21H13F5N4O4S and a molecular weight of 512.42 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID66644586
Molecular FormulaC21H13F5N4O4S
Molecular Weight512.42 g/mol
Exact Mass512.06
IUPAC NameN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIInChI=1S/C21H13F5N4O4S/c1-34-20-15-12(8-27-19(15)28-9-29-20)18(31)16-13(22)6-7-14(17(16)23)30-35(32,33)11-4-2-10(3-5-11)21(24,25)26/h2-9,30H,1H3,(H,27,28,29)
InChIKeyCQCHGINJELMJDM-UHFFFAOYSA-N
XLogP4.30
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 58316727
N-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 58316814
N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide
CID 53237971
N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 58316736
N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 126731518
4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide
CID 58316880
N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-3-sulfonamide
CID 58316789
N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
CID 53237505
N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
CID 58316802
N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]ethanesulfonamide
CID 70214849
N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782
N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 58316730

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 66644586) is N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12.
What is the InChIKey of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CQCHGINJELMJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N4O4S/c1-34-20-15-12(8-27-19(15)28-9-29-20)18(31)16-13(22)6-7-14(17(16)23)30-35(32,33)11-4-2-10(3-5-11)21(24,25)26/h2-9,30H,1H3,(H,27,28,29).
What are the key properties of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 512.42 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66644586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).