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

C23H17F5N4O3S — CID 53237283

IUPACN-[2,4-difluoro-3-(4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)c1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIInChI=1S/C23H17F5N4O3S/c1-11(2)20-17-14(9-29-22(17)31-10-30-20)21(33)18-15(24)7-8-16(19(18)25)32-36(34,35)13-5-3-12(4-6-13)23(26,27)28/h3-11,32H,1-2H3,(H,29,30,31)
InChIKeyCDCCJJDIKJZUGO-UHFFFAOYSA-N
MW524.47 g/mol
LogP5.41
Rot. Bonds6

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

N-[2,4-difluoro-3-(4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 53237283) has the molecular formula C23H17F5N4O3S and a molecular weight of 524.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID53237283
Molecular FormulaC23H17F5N4O3S
Molecular Weight524.47 g/mol
Exact Mass524.09
IUPAC NameN-[2,4-difluoro-3-(4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)c1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIInChI=1S/C23H17F5N4O3S/c1-11(2)20-17-14(9-29-22(17)31-10-30-20)21(33)18-15(24)7-8-16(19(18)25)32-36(34,35)13-5-3-12(4-6-13)23(26,27)28/h3-11,32H,1-2H3,(H,29,30,31)
InChIKeyCDCCJJDIKJZUGO-UHFFFAOYSA-N
XLogP5.41
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 53237283) is N-[2,4-difluoro-3-(4-propan-2-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-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is CC(C)c1ncnc2[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-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CDCCJJDIKJZUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N4O3S/c1-11(2)20-17-14(9-29-22(17)31-10-30-20)21(33)18-15(24)7-8-16(19(18)25)32-36(34,35)13-5-3-12(4-6-13)23(26,27)28/h3-11,32H,1-2H3,(H,29,30,31).
What are the key properties of N-[2,4-difluoro-3-(4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2,4-difluoro-3-(4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 524.47 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(4-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 53237283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).