(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide

C39H36ClN7O6 — CID 135956025

IUPAC(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide
SMILESN#CCCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)N3CCC(=O)CC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C39H36ClN7O6/c40-29-11-14-34(49)32(23-29)35-28(24-46(44-35)18-4-17-41)10-7-26-8-12-30(13-9-26)42-37(50)33-25-53-22-21-47(33)38(51)36(27-5-2-1-3-6-27)43-39(52)45-19-15-31(48)16-20-45/h1-3,5-6,8-9,11-14,23-24,33,36,49H,4,15-16,18-22,25H2,(H,42,50)(H,43,52)/t33-,36+/m0/s1
InChIKeySVCHSDHOQIFPJI-MSEJLTFDSA-N
MW734.21 g/mol
LogP4.50
Rot. Bonds8

About (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide

(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide (PubChem CID 135956025) has the molecular formula C39H36ClN7O6 and a molecular weight of 734.21 g/mol. Its IUPAC name is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide
PubChem CID135956025
Molecular FormulaC39H36ClN7O6
Molecular Weight734.21 g/mol
Exact Mass733.24
IUPAC Name(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide
SMILESN#CCCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)N3CCC(=O)CC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C39H36ClN7O6/c40-29-11-14-34(49)32(23-29)35-28(24-46(44-35)18-4-17-41)10-7-26-8-12-30(13-9-26)42-37(50)33-25-53-22-21-47(33)38(51)36(27-5-2-1-3-6-27)43-39(52)45-19-15-31(48)16-20-45/h1-3,5-6,8-9,11-14,23-24,33,36,49H,4,15-16,18-22,25H2,(H,42,50)(H,43,52)/t33-,36+/m0/s1
InChIKeySVCHSDHOQIFPJI-MSEJLTFDSA-N
XLogP4.50
TPSA169.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.21
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide (CID 135956025) is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide is N#CCCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)N3CCC(=O)CC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.
What is the InChIKey of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide?
The InChIKey is SVCHSDHOQIFPJI-MSEJLTFDSA-N. The full InChI is InChI=1S/C39H36ClN7O6/c40-29-11-14-34(49)32(23-29)35-28(24-46(44-35)18-4-17-41)10-7-26-8-12-30(13-9-26)42-37(50)33-25-53-22-21-47(33)38(51)36(27-5-2-1-3-6-27)43-39(52)45-19-15-31(48)16-20-45/h1-3,5-6,8-9,11-14,23-24,33,36,49H,4,15-16,18-22,25H2,(H,42,50)(H,43,52)/t33-,36+/m0/s1.
What are the key properties of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide?
(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide has a molecular weight of 734.21 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-oxopiperidine-1-carbonyl)amino]-2-phenylacetyl]morpholine-3-carboxamide is sourced from PubChem (CID 135956025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).