4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide

C25H24F3N5O2S — CID 90420819

IUPAC4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide
SMILESNS(=O)(=O)N1CCC(c2cc3c(-c4cc(NCc5cc(F)cc(F)c5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C25H24F3N5O2S/c26-17-9-15(10-18(27)11-17)14-31-19-1-2-23(28)21(12-19)20-3-6-30-25-22(20)13-24(32-25)16-4-7-33(8-5-16)36(29,34)35/h1-3,6,9-13,16,31H,4-5,7-8,14H2,(H,30,32)(H2,29,34,35)
InChIKeyQXCMYDWXEVKCEB-UHFFFAOYSA-N
MW515.56 g/mol
LogP4.64
Rot. Bonds6

About 4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide

4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide (PubChem CID 90420819) has the molecular formula C25H24F3N5O2S and a molecular weight of 515.56 g/mol. Its IUPAC name is 4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide
PubChem CID90420819
Molecular FormulaC25H24F3N5O2S
Molecular Weight515.56 g/mol
Exact Mass515.16
IUPAC Name4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide
SMILESNS(=O)(=O)N1CCC(c2cc3c(-c4cc(NCc5cc(F)cc(F)c5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C25H24F3N5O2S/c26-17-9-15(10-18(27)11-17)14-31-19-1-2-23(28)21(12-19)20-3-6-30-25-22(20)13-24(32-25)16-4-7-33(8-5-16)36(29,34)35/h1-3,6,9-13,16,31H,4-5,7-8,14H2,(H,30,32)(H2,29,34,35)
InChIKeyQXCMYDWXEVKCEB-UHFFFAOYSA-N
XLogP4.64
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide?
The IUPAC name of 4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide (CID 90420819) is 4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide.
What is the SMILES notation for 4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide?
The canonical SMILES for 4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide is NS(=O)(=O)N1CCC(c2cc3c(-c4cc(NCc5cc(F)cc(F)c5)ccc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide?
The InChIKey is QXCMYDWXEVKCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2S/c26-17-9-15(10-18(27)11-17)14-31-19-1-2-23(28)21(12-19)20-3-6-30-25-22(20)13-24(32-25)16-4-7-33(8-5-16)36(29,34)35/h1-3,6,9-13,16,31H,4-5,7-8,14H2,(H,30,32)(H2,29,34,35).
What are the key properties of 4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide?
4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide has a molecular weight of 515.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide is sourced from PubChem (CID 90420819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).