JSUAPASYDDVICG-UHFFFAOYSA-N

Name: JSUAPASYDDVICG-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₇H₃₂F₄N₄O — CID 153378665

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

SMILESCC1Cc2c([nH]c3ccc(F)cc23)C(c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)CO

InChIInChI=1S/C27H32F4N4O/c1-17-11-23-22-12-19(29)5-8-24(22)33-25(23)26(35(17)15-27(30,31)16-36)18-3-6-20(7-4-18)32-21-13-34(14-21)10-2-9-28/h3-8,12,17,21,26,32-33,36H,2,9-11,13-16H2,1H3

InChIKeyJSUAPASYDDVICG-UHFFFAOYSA-N

MW504.57 g/mol

LogP4.73

Rot. Bonds9

About JSUAPASYDDVICG-UHFFFAOYSA-N

JSUAPASYDDVICG-UHFFFAOYSA-N (PubChem CID 153378665) has the molecular formula C₂₇H₃₂F₄N₄O and a molecular weight of 504.57 g/mol. Its IUPAC name is 2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.

Molecular Properties

Compound Name	JSUAPASYDDVICG-UHFFFAOYSA-N
PubChem CID	153378665
Molecular Formula	C₂₇H₃₂F₄N₄O
Molecular Weight	504.57 g/mol
Exact Mass	504.25
IUPAC Name	2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILES	CC1Cc2c([nH]c3ccc(F)cc23)C(c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)CO
InChI	InChI=1S/C27H32F4N4O/c1-17-11-23-22-12-19(29)5-8-24(22)33-25(23)26(35(17)15-27(30,31)16-36)18-3-6-20(7-4-18)32-21-13-34(14-21)10-2-9-28/h3-8,12,17,21,26,32-33,36H,2,9-11,13-16H2,1H3
InChIKey	JSUAPASYDDVICG-UHFFFAOYSA-N
XLogP	4.73
TPSA	54.53 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of JSUAPASYDDVICG-UHFFFAOYSA-N?

The IUPAC name of JSUAPASYDDVICG-UHFFFAOYSA-N (CID 153378665) is 2,2-difluoro-3-[6-fluoro-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.

What is the SMILES notation for JSUAPASYDDVICG-UHFFFAOYSA-N?

The canonical SMILES for JSUAPASYDDVICG-UHFFFAOYSA-N is CC1Cc2c([nH]c3ccc(F)cc23)C(c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)CO.

What is the InChIKey of JSUAPASYDDVICG-UHFFFAOYSA-N?

The InChIKey is JSUAPASYDDVICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N4O/c1-17-11-23-22-12-19(29)5-8-24(22)33-25(23)26(35(17)15-27(30,31)16-36)18-3-6-20(7-4-18)32-21-13-34(14-21)10-2-9-28/h3-8,12,17,21,26,32-33,36H,2,9-11,13-16H2,1H3.

What are the key properties of JSUAPASYDDVICG-UHFFFAOYSA-N?

JSUAPASYDDVICG-UHFFFAOYSA-N has a molecular weight of 504.57 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for JSUAPASYDDVICG-UHFFFAOYSA-N is sourced from PubChem (CID 153378665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 153378665 — identifiers, structure, computed properties (public domain)

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