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

C24H19F5N4O4S — CID 53238208

IUPACN-[2,4-difluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIInChI=1S/C24H19F5N4O4S/c1-12(2)10-37-23-18-15(9-30-22(18)31-11-32-23)21(34)19-16(25)7-8-17(20(19)26)33-38(35,36)14-5-3-13(4-6-14)24(27,28)29/h3-9,11-12,33H,10H2,1-2H3,(H,30,31,32)
InChIKeyRXVSJIUWPQDZHM-UHFFFAOYSA-N
MW554.50 g/mol
LogP5.32
Rot. Bonds8

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

N-[2,4-difluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 53238208) has the molecular formula C24H19F5N4O4S and a molecular weight of 554.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID53238208
Molecular FormulaC24H19F5N4O4S
Molecular Weight554.50 g/mol
Exact Mass554.10
IUPAC NameN-[2,4-difluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIInChI=1S/C24H19F5N4O4S/c1-12(2)10-37-23-18-15(9-30-22(18)31-11-32-23)21(34)19-16(25)7-8-17(20(19)26)33-38(35,36)14-5-3-13(4-6-14)24(27,28)29/h3-9,11-12,33H,10H2,1-2H3,(H,30,31,32)
InChIKeyRXVSJIUWPQDZHM-UHFFFAOYSA-N
XLogP5.32
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.50
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 53238208) is N-[2,4-difluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is CC(C)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-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RXVSJIUWPQDZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N4O4S/c1-12(2)10-37-23-18-15(9-30-22(18)31-11-32-23)21(34)19-16(25)7-8-17(20(19)26)33-38(35,36)14-5-3-13(4-6-14)24(27,28)29/h3-9,11-12,33H,10H2,1-2H3,(H,30,31,32).
What are the key properties of N-[2,4-difluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2,4-difluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 554.50 g/mol, XLogP of 5.32, 8 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-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 53238208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).