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

C34H32ClN5O6S — CID 135956075

IUPAC(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropylsulfonylamino)-2-phenylacetyl]morpholine-3-carboxamide
SMILESCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NS(=O)(=O)C3CC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C34H32ClN5O6S/c1-39-20-24(31(37-39)28-19-25(35)11-16-30(28)41)10-7-22-8-12-26(13-9-22)36-33(42)29-21-46-18-17-40(29)34(43)32(23-5-3-2-4-6-23)38-47(44,45)27-14-15-27/h2-6,8-9,11-13,16,19-20,27,29,32,38,41H,14-15,17-18,21H2,1H3,(H,36,42)/t29-,32+/m0/s1
InChIKeyGSFYKLCUZYKVDH-BHDXBOSCSA-N
MW674.18 g/mol
LogP3.83
Rot. Bonds8

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

(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropylsulfonylamino)-2-phenylacetyl]morpholine-3-carboxamide (PubChem CID 135956075) has the molecular formula C34H32ClN5O6S and a molecular weight of 674.18 g/mol. Its IUPAC name is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropylsulfonylamino)-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-(cyclopropylsulfonylamino)-2-phenylacetyl]morpholine-3-carboxamide
PubChem CID135956075
Molecular FormulaC34H32ClN5O6S
Molecular Weight674.18 g/mol
Exact Mass673.18
IUPAC Name(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropylsulfonylamino)-2-phenylacetyl]morpholine-3-carboxamide
SMILESCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NS(=O)(=O)C3CC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C34H32ClN5O6S/c1-39-20-24(31(37-39)28-19-25(35)11-16-30(28)41)10-7-22-8-12-26(13-9-22)36-33(42)29-21-46-18-17-40(29)34(43)32(23-5-3-2-4-6-23)38-47(44,45)27-14-15-27/h2-6,8-9,11-13,16,19-20,27,29,32,38,41H,14-15,17-18,21H2,1H3,(H,36,42)/t29-,32+/m0/s1
InChIKeyGSFYKLCUZYKVDH-BHDXBOSCSA-N
XLogP3.83
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.18
LogP ≤ 53.83
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-(cyclopropylsulfonylamino)-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-(cyclopropylsulfonylamino)-2-phenylacetyl]morpholine-3-carboxamide (CID 135956075) is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropylsulfonylamino)-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-(cyclopropylsulfonylamino)-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-(cyclopropylsulfonylamino)-2-phenylacetyl]morpholine-3-carboxamide is Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NS(=O)(=O)C3CC3)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-(cyclopropylsulfonylamino)-2-phenylacetyl]morpholine-3-carboxamide?
The InChIKey is GSFYKLCUZYKVDH-BHDXBOSCSA-N. The full InChI is InChI=1S/C34H32ClN5O6S/c1-39-20-24(31(37-39)28-19-25(35)11-16-30(28)41)10-7-22-8-12-26(13-9-22)36-33(42)29-21-46-18-17-40(29)34(43)32(23-5-3-2-4-6-23)38-47(44,45)27-14-15-27/h2-6,8-9,11-13,16,19-20,27,29,32,38,41H,14-15,17-18,21H2,1H3,(H,36,42)/t29-,32+/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-(cyclopropylsulfonylamino)-2-phenylacetyl]morpholine-3-carboxamide?
(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropylsulfonylamino)-2-phenylacetyl]morpholine-3-carboxamide has a molecular weight of 674.18 g/mol, XLogP of 3.83, 8 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-(cyclopropylsulfonylamino)-2-phenylacetyl]morpholine-3-carboxamide is sourced from PubChem (CID 135956075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).