IAXXUXWSCHCOGD-ZWKOTPCHSA-N

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

C₂₆H₂₅ClF₃N₅O₄ — CID 121351611

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

IUPAC(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

SMILESO=C(Nc1cccc(OC[C@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC[C@H]1C2

InChIInChI=1S/C26H25ClF3N5O4/c27-19-11-20-24(33-23(19)15-4-1-5-16(10-15)26(28,29)30)35(17-6-3-9-34(20)12-17)25(38)32-21-7-2-8-22(31-21)39-14-18(37)13-36/h1-2,4-5,7-8,10-11,17-18,36-37H,3,6,9,12-14H2,(H,31,32,38)/t17-,18+/m0/s1

InChIKeyIAXXUXWSCHCOGD-ZWKOTPCHSA-N

MW563.96 g/mol

LogP4.57

Rot. Bonds6

About IAXXUXWSCHCOGD-ZWKOTPCHSA-N

IAXXUXWSCHCOGD-ZWKOTPCHSA-N (PubChem CID 121351611) has the molecular formula C₂₆H₂₅ClF₃N₅O₄ and a molecular weight of 563.96 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name	IAXXUXWSCHCOGD-ZWKOTPCHSA-N
PubChem CID	121351611
Molecular Formula	C₂₆H₂₅ClF₃N₅O₄
Molecular Weight	563.96 g/mol
Exact Mass	563.15
IUPAC Name	(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILES	O=C(Nc1cccc(OC[C@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC[C@H]1C2
InChI	InChI=1S/C26H25ClF3N5O4/c27-19-11-20-24(33-23(19)15-4-1-5-16(10-15)26(28,29)30)35(17-6-3-9-34(20)12-17)25(38)32-21-7-2-8-22(31-21)39-14-18(37)13-36/h1-2,4-5,7-8,10-11,17-18,36-37H,3,6,9,12-14H2,(H,31,32,38)/t17-,18+/m0/s1
InChIKey	IAXXUXWSCHCOGD-ZWKOTPCHSA-N
XLogP	4.57
TPSA	111.05 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.96
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of IAXXUXWSCHCOGD-ZWKOTPCHSA-N?

The IUPAC name of IAXXUXWSCHCOGD-ZWKOTPCHSA-N (CID 121351611) is (9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for IAXXUXWSCHCOGD-ZWKOTPCHSA-N?

The canonical SMILES for IAXXUXWSCHCOGD-ZWKOTPCHSA-N is O=C(Nc1cccc(OC[C@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC[C@H]1C2.

What is the InChIKey of IAXXUXWSCHCOGD-ZWKOTPCHSA-N?

The InChIKey is IAXXUXWSCHCOGD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H25ClF3N5O4/c27-19-11-20-24(33-23(19)15-4-1-5-16(10-15)26(28,29)30)35(17-6-3-9-34(20)12-17)25(38)32-21-7-2-8-22(31-21)39-14-18(37)13-36/h1-2,4-5,7-8,10-11,17-18,36-37H,3,6,9,12-14H2,(H,31,32,38)/t17-,18+/m0/s1.

What are the key properties of IAXXUXWSCHCOGD-ZWKOTPCHSA-N?

IAXXUXWSCHCOGD-ZWKOTPCHSA-N has a molecular weight of 563.96 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for IAXXUXWSCHCOGD-ZWKOTPCHSA-N is sourced from PubChem (CID 121351611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 121351611 — identifiers, structure, computed properties (public domain)

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