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

C24H17F5N4O4S — CID 53237744

IUPACN-[3-[4-(cyclopropylmethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncnc(OCC3CC3)c12
InChIInChI=1S/C24H17F5N4O4S/c25-16-7-8-17(33-38(35,36)14-5-3-13(4-6-14)24(27,28)29)20(26)19(16)21(34)15-9-30-22-18(15)23(32-11-31-22)37-10-12-1-2-12/h3-9,11-12,33H,1-2,10H2,(H,30,31,32)
InChIKeySFHPGRLOFYABKA-UHFFFAOYSA-N
MW552.48 g/mol
LogP5.08
Rot. Bonds8

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

N-[3-[4-(cyclopropylmethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 53237744) has the molecular formula C24H17F5N4O4S and a molecular weight of 552.48 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(cyclopropylmethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID53237744
Molecular FormulaC24H17F5N4O4S
Molecular Weight552.48 g/mol
Exact Mass552.09
IUPAC NameN-[3-[4-(cyclopropylmethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncnc(OCC3CC3)c12
InChIInChI=1S/C24H17F5N4O4S/c25-16-7-8-17(33-38(35,36)14-5-3-13(4-6-14)24(27,28)29)20(26)19(16)21(34)15-9-30-22-18(15)23(32-11-31-22)37-10-12-1-2-12/h3-9,11-12,33H,1-2,10H2,(H,30,31,32)
InChIKeySFHPGRLOFYABKA-UHFFFAOYSA-N
XLogP5.08
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylmethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-(cyclopropylmethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 53237744) is N-[3-[4-(cyclopropylmethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-(cyclopropylmethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-(cyclopropylmethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncnc(OCC3CC3)c12.
What is the InChIKey of N-[3-[4-(cyclopropylmethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SFHPGRLOFYABKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N4O4S/c25-16-7-8-17(33-38(35,36)14-5-3-13(4-6-14)24(27,28)29)20(26)19(16)21(34)15-9-30-22-18(15)23(32-11-31-22)37-10-12-1-2-12/h3-9,11-12,33H,1-2,10H2,(H,30,31,32).
What are the key properties of N-[3-[4-(cyclopropylmethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-[4-(cyclopropylmethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 552.48 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclopropylmethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 53237744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).