YSNYKDHDKVTIKI-UHFFFAOYSA-N

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

C₃₀H₃₁F₃N₈O — CID 122525743

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

IUPACN-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide

SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)CC2)n1

InChIInChI=1S/C30H31F3N8O/c1-19-16-26(36-27-17-25(38-39-27)21-8-9-21)37-29(34-19)41-14-12-40(13-15-41)18-20-6-10-22(11-7-20)35-28(42)23-4-2-3-5-24(23)30(31,32)33/h2-7,10-11,16-17,21H,8-9,12-15,18H2,1H3,(H,35,42)(H2,34,36,37,38,39)

InChIKeyYSNYKDHDKVTIKI-UHFFFAOYSA-N

MW576.63 g/mol

LogP5.72

Rot. Bonds8

About YSNYKDHDKVTIKI-UHFFFAOYSA-N

YSNYKDHDKVTIKI-UHFFFAOYSA-N (PubChem CID 122525743) has the molecular formula C₃₀H₃₁F₃N₈O and a molecular weight of 576.63 g/mol. Its IUPAC name is N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	YSNYKDHDKVTIKI-UHFFFAOYSA-N
PubChem CID	122525743
Molecular Formula	C₃₀H₃₁F₃N₈O
Molecular Weight	576.63 g/mol
Exact Mass	576.26
IUPAC Name	N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
SMILES	Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)CC2)n1
InChI	InChI=1S/C30H31F3N8O/c1-19-16-26(36-27-17-25(38-39-27)21-8-9-21)37-29(34-19)41-14-12-40(13-15-41)18-20-6-10-22(11-7-20)35-28(42)23-4-2-3-5-24(23)30(31,32)33/h2-7,10-11,16-17,21H,8-9,12-15,18H2,1H3,(H,35,42)(H2,34,36,37,38,39)
InChIKey	YSNYKDHDKVTIKI-UHFFFAOYSA-N
XLogP	5.72
TPSA	102.07 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of YSNYKDHDKVTIKI-UHFFFAOYSA-N (CID 122525743) is N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide.

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

The canonical SMILES for YSNYKDHDKVTIKI-UHFFFAOYSA-N is Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)CC2)n1.

What is the InChIKey of YSNYKDHDKVTIKI-UHFFFAOYSA-N?

The InChIKey is YSNYKDHDKVTIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O/c1-19-16-26(36-27-17-25(38-39-27)21-8-9-21)37-29(34-19)41-14-12-40(13-15-41)18-20-6-10-22(11-7-20)35-28(42)23-4-2-3-5-24(23)30(31,32)33/h2-7,10-11,16-17,21H,8-9,12-15,18H2,1H3,(H,35,42)(H2,34,36,37,38,39).

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

YSNYKDHDKVTIKI-UHFFFAOYSA-N has a molecular weight of 576.63 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for YSNYKDHDKVTIKI-UHFFFAOYSA-N is sourced from PubChem (CID 122525743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 122525743 — identifiers, structure, computed properties (public domain)

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