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

C25H19F5N4O5S — CID 53237975

IUPACN-[2,4-difluoro-3-[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncnc(OC3CCOCC3)c12
InChIInChI=1S/C25H19F5N4O5S/c26-17-5-6-18(34-40(36,37)15-3-1-13(2-4-15)25(28,29)30)21(27)20(17)22(35)16-11-31-23-19(16)24(33-12-32-23)39-14-7-9-38-10-8-14/h1-6,11-12,14,34H,7-10H2,(H,31,32,33)
InChIKeyMBSNYRLDYSDWMA-UHFFFAOYSA-N
MW582.51 g/mol
LogP4.84
Rot. Bonds7

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

N-[2,4-difluoro-3-[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 53237975) has the molecular formula C25H19F5N4O5S and a molecular weight of 582.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID53237975
Molecular FormulaC25H19F5N4O5S
Molecular Weight582.51 g/mol
Exact Mass582.10
IUPAC NameN-[2,4-difluoro-3-[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncnc(OC3CCOCC3)c12
InChIInChI=1S/C25H19F5N4O5S/c26-17-5-6-18(34-40(36,37)15-3-1-13(2-4-15)25(28,29)30)21(27)20(17)22(35)16-11-31-23-19(16)24(33-12-32-23)39-14-7-9-38-10-8-14/h1-6,11-12,14,34H,7-10H2,(H,31,32,33)
InChIKeyMBSNYRLDYSDWMA-UHFFFAOYSA-N
XLogP4.84
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 53237975) is N-[2,4-difluoro-3-[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncnc(OC3CCOCC3)c12.
What is the InChIKey of N-[2,4-difluoro-3-[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MBSNYRLDYSDWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4O5S/c26-17-5-6-18(34-40(36,37)15-3-1-13(2-4-15)25(28,29)30)21(27)20(17)22(35)16-11-31-23-19(16)24(33-12-32-23)39-14-7-9-38-10-8-14/h1-6,11-12,14,34H,7-10H2,(H,31,32,33).
What are the key properties of N-[2,4-difluoro-3-[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2,4-difluoro-3-[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 582.51 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 53237975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).