URLJVGNHAOTYOF-UHFFFAOYSA-N

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

C₂₇H₃₂F₄N₄O — CID 152965620

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

IUPAC2,2-difluoro-3-[8-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]c3c(F)cccc23)C(c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)CO

InChIInChI=1S/C27H32F4N4O/c1-17-12-22-21-4-2-5-23(29)24(21)33-25(22)26(35(17)15-27(30,31)16-36)18-6-8-19(9-7-18)32-20-13-34(14-20)11-3-10-28/h2,4-9,17,20,26,32-33,36H,3,10-16H2,1H3

InChIKeyURLJVGNHAOTYOF-UHFFFAOYSA-N

MW504.57 g/mol

LogP4.73

Rot. Bonds9

About URLJVGNHAOTYOF-UHFFFAOYSA-N

URLJVGNHAOTYOF-UHFFFAOYSA-N (PubChem CID 152965620) has the molecular formula C₂₇H₃₂F₄N₄O and a molecular weight of 504.57 g/mol. Its IUPAC name is 2,2-difluoro-3-[8-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	URLJVGNHAOTYOF-UHFFFAOYSA-N
PubChem CID	152965620
Molecular Formula	C₂₇H₃₂F₄N₄O
Molecular Weight	504.57 g/mol
Exact Mass	504.25
IUPAC Name	2,2-difluoro-3-[8-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]c3c(F)cccc23)C(c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)CO
InChI	InChI=1S/C27H32F4N4O/c1-17-12-22-21-4-2-5-23(29)24(21)33-25(22)26(35(17)15-27(30,31)16-36)18-6-8-19(9-7-18)32-20-13-34(14-20)11-3-10-28/h2,4-9,17,20,26,32-33,36H,3,10-16H2,1H3
InChIKey	URLJVGNHAOTYOF-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 URLJVGNHAOTYOF-UHFFFAOYSA-N?

The IUPAC name of URLJVGNHAOTYOF-UHFFFAOYSA-N (CID 152965620) is 2,2-difluoro-3-[8-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 URLJVGNHAOTYOF-UHFFFAOYSA-N?

The canonical SMILES for URLJVGNHAOTYOF-UHFFFAOYSA-N is CC1Cc2c([nH]c3c(F)cccc23)C(c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)CO.

What is the InChIKey of URLJVGNHAOTYOF-UHFFFAOYSA-N?

The InChIKey is URLJVGNHAOTYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N4O/c1-17-12-22-21-4-2-5-23(29)24(21)33-25(22)26(35(17)15-27(30,31)16-36)18-6-8-19(9-7-18)32-20-13-34(14-20)11-3-10-28/h2,4-9,17,20,26,32-33,36H,3,10-16H2,1H3.

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

URLJVGNHAOTYOF-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 URLJVGNHAOTYOF-UHFFFAOYSA-N is sourced from PubChem (CID 152965620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 152965620 — identifiers, structure, computed properties (public domain)

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