N-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide

C23H17F5N6O3S — CID 90117259

IUPACN-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncc(-c3cc(C(F)(F)F)ncn3)cc12
InChIInChI=1S/C23H17F5N6O3S/c24-15-3-4-16(33-38(36,37)34-5-1-2-6-34)20(25)19(15)21(35)14-10-30-22-13(14)7-12(9-29-22)17-8-18(23(26,27)28)32-11-31-17/h3-4,7-11,33H,1-2,5-6H2,(H,29,30)
InChIKeyIGIYSOBYKPNXQI-UHFFFAOYSA-N
MW552.49 g/mol
LogP4.30
Rot. Bonds6

About N-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide

N-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide (PubChem CID 90117259) has the molecular formula C23H17F5N6O3S and a molecular weight of 552.49 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
PubChem CID90117259
Molecular FormulaC23H17F5N6O3S
Molecular Weight552.49 g/mol
Exact Mass552.10
IUPAC NameN-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncc(-c3cc(C(F)(F)F)ncn3)cc12
InChIInChI=1S/C23H17F5N6O3S/c24-15-3-4-16(33-38(36,37)34-5-1-2-6-34)20(25)19(15)21(35)14-10-30-22-13(14)7-12(9-29-22)17-8-18(23(26,27)28)32-11-31-17/h3-4,7-11,33H,1-2,5-6H2,(H,29,30)
InChIKeyIGIYSOBYKPNXQI-UHFFFAOYSA-N
XLogP4.30
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide (CID 90117259) is N-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncc(-c3cc(C(F)(F)F)ncn3)cc12.
What is the InChIKey of N-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide?
The InChIKey is IGIYSOBYKPNXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N6O3S/c24-15-3-4-16(33-38(36,37)34-5-1-2-6-34)20(25)19(15)21(35)14-10-30-22-13(14)7-12(9-29-22)17-8-18(23(26,27)28)32-11-31-17/h3-4,7-11,33H,1-2,5-6H2,(H,29,30).
What are the key properties of N-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide?
N-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide has a molecular weight of 552.49 g/mol, XLogP of 4.30, 6 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-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 90117259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).