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

C24H16F5N7O3S — CID 58316814

IUPACN-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCn1cc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4F)c23)cn1
InChIInChI=1S/C24H16F5N7O3S/c1-36-10-13(8-33-36)34-23-18-15(9-30-22(18)31-11-32-23)21(37)19-16(25)6-7-17(20(19)26)35-40(38,39)14-4-2-12(3-5-14)24(27,28)29/h2-11,35H,1H3,(H2,30,31,32,34)
InChIKeySBUBQOQJOMWCLQ-UHFFFAOYSA-N
MW577.50 g/mol
LogP4.76
Rot. Bonds7

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

N-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 58316814) has the molecular formula C24H16F5N7O3S and a molecular weight of 577.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID58316814
Molecular FormulaC24H16F5N7O3S
Molecular Weight577.50 g/mol
Exact Mass577.10
IUPAC NameN-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCn1cc(Nc2ncnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4F)c23)cn1
InChIInChI=1S/C24H16F5N7O3S/c1-36-10-13(8-33-36)34-23-18-15(9-30-22(18)31-11-32-23)21(37)19-16(25)6-7-17(20(19)26)35-40(38,39)14-4-2-12(3-5-14)24(27,28)29/h2-11,35H,1H3,(H2,30,31,32,34)
InChIKeySBUBQOQJOMWCLQ-UHFFFAOYSA-N
XLogP4.76
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.50
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 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) is N-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is Cn1cc(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-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SBUBQOQJOMWCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5N7O3S/c1-36-10-13(8-33-36)34-23-18-15(9-30-22(18)31-11-32-23)21(37)19-16(25)6-7-17(20(19)26)35-40(38,39)14-4-2-12(3-5-14)24(27,28)29/h2-11,35H,1H3,(H2,30,31,32,34).
What are the key properties of N-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 577.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58316814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).