(2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide

C23H27F3N8O — CID 90654568

IUPAC(2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
SMILESCCN1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)nc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C23H27F3N8O/c1-2-32-9-11-33(12-10-32)19-13-20(31-22(30-19)23(24,25)26)34-8-6-18(34)21(35)28-7-5-16-3-4-17(14-27)29-15-16/h3-4,13,15,18H,2,5-12H2,1H3,(H,28,35)/t18-/m0/s1
InChIKeyHFCRZUQHFUTZFW-SFHVURJKSA-N
MW488.52 g/mol
LogP1.84
Rot. Bonds7

About (2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide

(2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide (PubChem CID 90654568) has the molecular formula C23H27F3N8O and a molecular weight of 488.52 g/mol. Its IUPAC name is (2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
PubChem CID90654568
Molecular FormulaC23H27F3N8O
Molecular Weight488.52 g/mol
Exact Mass488.23
IUPAC Name(2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
SMILESCCN1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)nc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C23H27F3N8O/c1-2-32-9-11-33(12-10-32)19-13-20(31-22(30-19)23(24,25)26)34-8-6-18(34)21(35)28-7-5-16-3-4-17(14-27)29-15-16/h3-4,13,15,18H,2,5-12H2,1H3,(H,28,35)/t18-/m0/s1
InChIKeyHFCRZUQHFUTZFW-SFHVURJKSA-N
XLogP1.84
TPSA101.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide (CID 90654568) is (2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide is CCN1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)nc3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of (2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?
The InChIKey is HFCRZUQHFUTZFW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27F3N8O/c1-2-32-9-11-33(12-10-32)19-13-20(31-22(30-19)23(24,25)26)34-8-6-18(34)21(35)28-7-5-16-3-4-17(14-27)29-15-16/h3-4,13,15,18H,2,5-12H2,1H3,(H,28,35)/t18-/m0/s1.
What are the key properties of (2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?
(2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide has a molecular weight of 488.52 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide is sourced from PubChem (CID 90654568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).