N-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide

C25H18F5N7O3S — CID 58316795

IUPACN-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCn1cc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4F)c23)cn1
InChIInChI=1S/C25H18F5N7O3S/c1-2-37-11-14(9-34-37)35-24-19-16(10-31-23(19)32-12-33-24)22(38)20-17(26)7-8-18(21(20)27)36-41(39,40)15-5-3-13(4-6-15)25(28,29)30/h3-12,36H,2H2,1H3,(H2,31,32,33,35)
InChIKeySDBDSUQMVGVRKH-UHFFFAOYSA-N
MW591.52 g/mol
LogP5.25
Rot. Bonds8

About N-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 58316795) has the molecular formula C25H18F5N7O3S and a molecular weight of 591.52 g/mol. Its IUPAC name is N-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID58316795
Molecular FormulaC25H18F5N7O3S
Molecular Weight591.52 g/mol
Exact Mass591.11
IUPAC NameN-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCn1cc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4F)c23)cn1
InChIInChI=1S/C25H18F5N7O3S/c1-2-37-11-14(9-34-37)35-24-19-16(10-31-23(19)32-12-33-24)22(38)20-17(26)7-8-18(21(20)27)36-41(39,40)15-5-3-13(4-6-15)25(28,29)30/h3-12,36H,2H2,1H3,(H2,31,32,33,35)
InChIKeySDBDSUQMVGVRKH-UHFFFAOYSA-N
XLogP5.25
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.52
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 58316795) is N-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide is CCn1cc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4F)c23)cn1.
What is the InChIKey of N-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SDBDSUQMVGVRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N7O3S/c1-2-37-11-14(9-34-37)35-24-19-16(10-31-23(19)32-12-33-24)22(38)20-17(26)7-8-18(21(20)27)36-41(39,40)15-5-3-13(4-6-15)25(28,29)30/h3-12,36H,2H2,1H3,(H2,31,32,33,35).
What are the key properties of N-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 591.52 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58316795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).