4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile

C35H37ClN8O2 — CID 143279144

IUPAC4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile
SMILESCC[C@H]1CN(c2ncc(C3NCCN3C(=O)c3ccc(C#N)cc3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C35H37ClN8O2/c1-2-29-23-42(17-18-43(29)30-11-14-41(15-12-30)34(45)26-7-3-24(20-37)4-8-26)33-31(36)19-28(22-40-33)32-39-13-16-44(32)35(46)27-9-5-25(21-38)6-10-27/h3-10,19,22,29-30,32,39H,2,11-18,23H2,1H3/t29-,32?/m0/s1
InChIKeyOCTXTPBOAOCSRI-QGFKTNLFSA-N
MW637.19 g/mol
LogP4.43
Rot. Bonds6

About 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile

4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile (PubChem CID 143279144) has the molecular formula C35H37ClN8O2 and a molecular weight of 637.19 g/mol. Its IUPAC name is 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile
PubChem CID143279144
Molecular FormulaC35H37ClN8O2
Molecular Weight637.19 g/mol
Exact Mass636.27
IUPAC Name4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile
SMILESCC[C@H]1CN(c2ncc(C3NCCN3C(=O)c3ccc(C#N)cc3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C35H37ClN8O2/c1-2-29-23-42(17-18-43(29)30-11-14-41(15-12-30)34(45)26-7-3-24(20-37)4-8-26)33-31(36)19-28(22-40-33)32-39-13-16-44(32)35(46)27-9-5-25(21-38)6-10-27/h3-10,19,22,29-30,32,39H,2,11-18,23H2,1H3/t29-,32?/m0/s1
InChIKeyOCTXTPBOAOCSRI-QGFKTNLFSA-N
XLogP4.43
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.19
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile (CID 143279144) is 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile is CC[C@H]1CN(c2ncc(C3NCCN3C(=O)c3ccc(C#N)cc3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is OCTXTPBOAOCSRI-QGFKTNLFSA-N. The full InChI is InChI=1S/C35H37ClN8O2/c1-2-29-23-42(17-18-43(29)30-11-14-41(15-12-30)34(45)26-7-3-24(20-37)4-8-26)33-31(36)19-28(22-40-33)32-39-13-16-44(32)35(46)27-9-5-25(21-38)6-10-27/h3-10,19,22,29-30,32,39H,2,11-18,23H2,1H3/t29-,32?/m0/s1.
What are the key properties of 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile?
4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 637.19 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 143279144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).