N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide

C24H18F5N5O3S — CID 58316727

IUPACN-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncnc(N3CCCC3)c12
InChIInChI=1S/C24H18F5N5O3S/c25-16-7-8-17(33-38(36,37)14-5-3-13(4-6-14)24(27,28)29)20(26)19(16)21(35)15-11-30-22-18(15)23(32-12-31-22)34-9-1-2-10-34/h3-8,11-12,33H,1-2,9-10H2,(H,30,31,32)
InChIKeyGXKKUVBNTUKHAV-UHFFFAOYSA-N
MW551.50 g/mol
LogP4.89
Rot. Bonds6

About N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide

N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 58316727) has the molecular formula C24H18F5N5O3S and a molecular weight of 551.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID58316727
Molecular FormulaC24H18F5N5O3S
Molecular Weight551.50 g/mol
Exact Mass551.11
IUPAC NameN-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncnc(N3CCCC3)c12
InChIInChI=1S/C24H18F5N5O3S/c25-16-7-8-17(33-38(36,37)14-5-3-13(4-6-14)24(27,28)29)20(26)19(16)21(35)15-11-30-22-18(15)23(32-12-31-22)34-9-1-2-10-34/h3-8,11-12,33H,1-2,9-10H2,(H,30,31,32)
InChIKeyGXKKUVBNTUKHAV-UHFFFAOYSA-N
XLogP4.89
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66644586
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-(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
4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 140565564
N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
CID 53237505
tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 53262270
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-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-3-sulfonamide
CID 58316789
N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide
CID 143711925
N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 58316727) is N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncnc(N3CCCC3)c12.
What is the InChIKey of N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GXKKUVBNTUKHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N5O3S/c25-16-7-8-17(33-38(36,37)14-5-3-13(4-6-14)24(27,28)29)20(26)19(16)21(35)15-11-30-22-18(15)23(32-12-31-22)34-9-1-2-10-34/h3-8,11-12,33H,1-2,9-10H2,(H,30,31,32).
What are the key properties of N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 551.50 g/mol, XLogP of 4.89, 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-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58316727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).