QCWIFJYHQUMEQW-OALUTQOASA-N

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

C₂₈H₂₇ClF₃N₅O₄ — CID 121350739

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

IUPAC(9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

SMILESCC1(C)OC[C@H](COc2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)n2)O1

InChIInChI=1S/C28H27ClF3N5O4/c1-27(2)40-15-19(41-27)14-39-23-8-4-7-22(33-23)34-26(38)37-18-9-10-36(13-18)21-12-20(29)24(35-25(21)37)16-5-3-6-17(11-16)28(30,31)32/h3-8,11-12,18-19H,9-10,13-15H2,1-2H3,(H,33,34,38)/t18-,19-/m0/s1

InChIKeyQCWIFJYHQUMEQW-OALUTQOASA-N

MW590.00 g/mol

LogP5.98

Rot. Bonds5

About QCWIFJYHQUMEQW-OALUTQOASA-N

QCWIFJYHQUMEQW-OALUTQOASA-N (PubChem CID 121350739) has the molecular formula C₂₈H₂₇ClF₃N₅O₄ and a molecular weight of 590.00 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name	QCWIFJYHQUMEQW-OALUTQOASA-N
PubChem CID	121350739
Molecular Formula	C₂₈H₂₇ClF₃N₅O₄
Molecular Weight	590.00 g/mol
Exact Mass	589.17
IUPAC Name	(9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILES	CC1(C)OC[C@H](COc2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)n2)O1
InChI	InChI=1S/C28H27ClF3N5O4/c1-27(2)40-15-19(41-27)14-39-23-8-4-7-22(33-23)34-26(38)37-18-9-10-36(13-18)21-12-20(29)24(35-25(21)37)16-5-3-6-17(11-16)28(30,31)32/h3-8,11-12,18-19H,9-10,13-15H2,1-2H3,(H,33,34,38)/t18-,19-/m0/s1
InChIKey	QCWIFJYHQUMEQW-OALUTQOASA-N
XLogP	5.98
TPSA	89.05 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.00
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of QCWIFJYHQUMEQW-OALUTQOASA-N?

The IUPAC name of QCWIFJYHQUMEQW-OALUTQOASA-N (CID 121350739) is (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for QCWIFJYHQUMEQW-OALUTQOASA-N?

The canonical SMILES for QCWIFJYHQUMEQW-OALUTQOASA-N is CC1(C)OC[C@H](COc2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)n2)O1.

What is the InChIKey of QCWIFJYHQUMEQW-OALUTQOASA-N?

The InChIKey is QCWIFJYHQUMEQW-OALUTQOASA-N. The full InChI is InChI=1S/C28H27ClF3N5O4/c1-27(2)40-15-19(41-27)14-39-23-8-4-7-22(33-23)34-26(38)37-18-9-10-36(13-18)21-12-20(29)24(35-25(21)37)16-5-3-6-17(11-16)28(30,31)32/h3-8,11-12,18-19H,9-10,13-15H2,1-2H3,(H,33,34,38)/t18-,19-/m0/s1.

What are the key properties of QCWIFJYHQUMEQW-OALUTQOASA-N?

QCWIFJYHQUMEQW-OALUTQOASA-N has a molecular weight of 590.00 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for QCWIFJYHQUMEQW-OALUTQOASA-N is sourced from PubChem (CID 121350739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 121350739 — identifiers, structure, computed properties (public domain)

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