(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide

C39H31ClN6O5 — CID 135956023

IUPAC(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide
SMILESCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)c3ccc(C#N)cc3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C39H31ClN6O5/c1-45-23-29(35(44-45)32-21-30(40)15-18-34(32)47)14-7-25-10-16-31(17-11-25)42-38(49)33-24-51-20-19-46(33)39(50)36(27-5-3-2-4-6-27)43-37(48)28-12-8-26(22-41)9-13-28/h2-6,8-13,15-18,21,23,33,36,47H,19-20,24H2,1H3,(H,42,49)(H,43,48)/t33-,36+/m0/s1
InChIKeyGSRJSRJOLRPREO-MSEJLTFDSA-N
MW699.17 g/mol
LogP5.05
Rot. Bonds7

About (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide

(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide (PubChem CID 135956023) has the molecular formula C39H31ClN6O5 and a molecular weight of 699.17 g/mol. Its IUPAC name is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide
PubChem CID135956023
Molecular FormulaC39H31ClN6O5
Molecular Weight699.17 g/mol
Exact Mass698.20
IUPAC Name(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide
SMILESCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)c3ccc(C#N)cc3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C39H31ClN6O5/c1-45-23-29(35(44-45)32-21-30(40)15-18-34(32)47)14-7-25-10-16-31(17-11-25)42-38(49)33-24-51-20-19-46(33)39(50)36(27-5-3-2-4-6-27)43-37(48)28-12-8-26(22-41)9-13-28/h2-6,8-13,15-18,21,23,33,36,47H,19-20,24H2,1H3,(H,42,49)(H,43,48)/t33-,36+/m0/s1
InChIKeyGSRJSRJOLRPREO-MSEJLTFDSA-N
XLogP5.05
TPSA149.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.17
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide (CID 135956023) is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide is Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)c3ccc(C#N)cc3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.
What is the InChIKey of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide?
The InChIKey is GSRJSRJOLRPREO-MSEJLTFDSA-N. The full InChI is InChI=1S/C39H31ClN6O5/c1-45-23-29(35(44-45)32-21-30(40)15-18-34(32)47)14-7-25-10-16-31(17-11-25)42-38(49)33-24-51-20-19-46(33)39(50)36(27-5-3-2-4-6-27)43-37(48)28-12-8-26(22-41)9-13-28/h2-6,8-13,15-18,21,23,33,36,47H,19-20,24H2,1H3,(H,42,49)(H,43,48)/t33-,36+/m0/s1.
What are the key properties of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide?
(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide has a molecular weight of 699.17 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-cyanobenzoyl)amino]-2-phenylacetyl]morpholine-3-carboxamide is sourced from PubChem (CID 135956023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).