SQMQLCGLRZXSEJ-DSITVLBTSA-N

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

C₃₀H₃₄F₆N₈O₂ — CID 151889817

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

IUPAC(2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide

SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)N1CCCC[C@H]1C(N)=O

InChIInChI=1S/C30H34F6N8O2/c1-3-23-11-24(17-44(23)28(46)42-7-5-4-6-25(42)26(37)45)43(27-38-12-19(13-39-27)20-14-40-41(2)16-20)15-18-8-21(29(31,32)33)10-22(9-18)30(34,35)36/h8-10,12-14,16,23-25H,3-7,11,15,17H2,1-2H3,(H2,37,45)/t23-,24+,25+/m1/s1

InChIKeySQMQLCGLRZXSEJ-DSITVLBTSA-N

MW652.64 g/mol

LogP5.23

Rot. Bonds7

About SQMQLCGLRZXSEJ-DSITVLBTSA-N

SQMQLCGLRZXSEJ-DSITVLBTSA-N (PubChem CID 151889817) has the molecular formula C₃₀H₃₄F₆N₈O₂ and a molecular weight of 652.64 g/mol. Its IUPAC name is (2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name	SQMQLCGLRZXSEJ-DSITVLBTSA-N
PubChem CID	151889817
Molecular Formula	C₃₀H₃₄F₆N₈O₂
Molecular Weight	652.64 g/mol
Exact Mass	652.27
IUPAC Name	(2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide
SMILES	CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)N1CCCC[C@H]1C(N)=O
InChI	InChI=1S/C30H34F6N8O2/c1-3-23-11-24(17-44(23)28(46)42-7-5-4-6-25(42)26(37)45)43(27-38-12-19(13-39-27)20-14-40-41(2)16-20)15-18-8-21(29(31,32)33)10-22(9-18)30(34,35)36/h8-10,12-14,16,23-25H,3-7,11,15,17H2,1-2H3,(H2,37,45)/t23-,24+,25+/m1/s1
InChIKey	SQMQLCGLRZXSEJ-DSITVLBTSA-N
XLogP	5.23
TPSA	113.48 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of SQMQLCGLRZXSEJ-DSITVLBTSA-N?

The IUPAC name of SQMQLCGLRZXSEJ-DSITVLBTSA-N (CID 151889817) is (2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide.

What is the SMILES notation for SQMQLCGLRZXSEJ-DSITVLBTSA-N?

The canonical SMILES for SQMQLCGLRZXSEJ-DSITVLBTSA-N is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)N1CCCC[C@H]1C(N)=O.

What is the InChIKey of SQMQLCGLRZXSEJ-DSITVLBTSA-N?

The InChIKey is SQMQLCGLRZXSEJ-DSITVLBTSA-N. The full InChI is InChI=1S/C30H34F6N8O2/c1-3-23-11-24(17-44(23)28(46)42-7-5-4-6-25(42)26(37)45)43(27-38-12-19(13-39-27)20-14-40-41(2)16-20)15-18-8-21(29(31,32)33)10-22(9-18)30(34,35)36/h8-10,12-14,16,23-25H,3-7,11,15,17H2,1-2H3,(H2,37,45)/t23-,24+,25+/m1/s1.

What are the key properties of SQMQLCGLRZXSEJ-DSITVLBTSA-N?

SQMQLCGLRZXSEJ-DSITVLBTSA-N has a molecular weight of 652.64 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for SQMQLCGLRZXSEJ-DSITVLBTSA-N is sourced from PubChem (CID 151889817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 151889817 — identifiers, structure, computed properties (public domain)

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