3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide

C23H18ClF2N3O4S — CID 146302467

IUPAC3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide
SMILESNS(=O)(=O)CCC(O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C23H18ClF2N3O4S/c24-14-3-1-12(2-4-14)13-9-16-17(11-29-23(16)28-10-13)22(31)20-18(25)6-5-15(21(20)26)19(30)7-8-34(27,32)33/h1-6,9-11,19,30H,7-8H2,(H,28,29)(H2,27,32,33)
InChIKeyHUDOMIRVVGBUDI-UHFFFAOYSA-N
MW505.93 g/mol
LogP4.10
Rot. Bonds7

About 3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide

3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide (PubChem CID 146302467) has the molecular formula C23H18ClF2N3O4S and a molecular weight of 505.93 g/mol. Its IUPAC name is 3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide.

Molecular Properties

Compound Name3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide
PubChem CID146302467
Molecular FormulaC23H18ClF2N3O4S
Molecular Weight505.93 g/mol
Exact Mass505.07
IUPAC Name3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide
SMILESNS(=O)(=O)CCC(O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C23H18ClF2N3O4S/c24-14-3-1-12(2-4-14)13-9-16-17(11-29-23(16)28-10-13)22(31)20-18(25)6-5-15(21(20)26)19(30)7-8-34(27,32)33/h1-6,9-11,19,30H,7-8H2,(H,28,29)(H2,27,32,33)
InChIKeyHUDOMIRVVGBUDI-UHFFFAOYSA-N
XLogP4.10
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide?
The IUPAC name of 3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide (CID 146302467) is 3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide.
What is the SMILES notation for 3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide?
The canonical SMILES for 3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide is NS(=O)(=O)CCC(O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of 3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide?
The InChIKey is HUDOMIRVVGBUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N3O4S/c24-14-3-1-12(2-4-14)13-9-16-17(11-29-23(16)28-10-13)22(31)20-18(25)6-5-15(21(20)26)19(30)7-8-34(27,32)33/h1-6,9-11,19,30H,7-8H2,(H,28,29)(H2,27,32,33).
What are the key properties of 3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide?
3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide has a molecular weight of 505.93 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide is sourced from PubChem (CID 146302467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).