YYAJBHBQPKLUAY-UHFFFAOYSA-N

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

C₂₃H₁₇F₄N₅O — CID 118392508

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

IUPAC2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

SMILESCc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1

InChIInChI=1S/C23H17F4N5O/c1-13-28-12-20(21(29-13)14-6-4-3-5-7-14)30-22(33)16-10-15(19-8-9-32(2)31-19)17(11-18(16)24)23(25,26)27/h3-12H,1-2H3,(H,30,33)

InChIKeyYYAJBHBQPKLUAY-UHFFFAOYSA-N

MW455.42 g/mol

LogP5.26

Rot. Bonds4

About YYAJBHBQPKLUAY-UHFFFAOYSA-N

YYAJBHBQPKLUAY-UHFFFAOYSA-N (PubChem CID 118392508) has the molecular formula C₂₃H₁₇F₄N₅O and a molecular weight of 455.42 g/mol. Its IUPAC name is 2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	YYAJBHBQPKLUAY-UHFFFAOYSA-N
PubChem CID	118392508
Molecular Formula	C₂₃H₁₇F₄N₅O
Molecular Weight	455.42 g/mol
Exact Mass	455.14
IUPAC Name	2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILES	Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
InChI	InChI=1S/C23H17F4N5O/c1-13-28-12-20(21(29-13)14-6-4-3-5-7-14)30-22(33)16-10-15(19-8-9-32(2)31-19)17(11-18(16)24)23(25,26)27/h3-12H,1-2H3,(H,30,33)
InChIKey	YYAJBHBQPKLUAY-UHFFFAOYSA-N
XLogP	5.26
TPSA	72.70 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.42
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of YYAJBHBQPKLUAY-UHFFFAOYSA-N (CID 118392508) is 2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for YYAJBHBQPKLUAY-UHFFFAOYSA-N is Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1.

What is the InChIKey of YYAJBHBQPKLUAY-UHFFFAOYSA-N?

The InChIKey is YYAJBHBQPKLUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O/c1-13-28-12-20(21(29-13)14-6-4-3-5-7-14)30-22(33)16-10-15(19-8-9-32(2)31-19)17(11-18(16)24)23(25,26)27/h3-12H,1-2H3,(H,30,33).

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

YYAJBHBQPKLUAY-UHFFFAOYSA-N has a molecular weight of 455.42 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for YYAJBHBQPKLUAY-UHFFFAOYSA-N is sourced from PubChem (CID 118392508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 118392508 — identifiers, structure, computed properties (public domain)

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