(4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide

C32H30ClF4N5O4 — CID 144779663

IUPAC(4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide
SMILESCC1(Cl)C=CC=CC1[C@@H](C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@@H]1CCOC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(F)c1
InChIInChI=1S/C32H30ClF4N5O4/c1-31(33)9-3-2-4-24(31)27(28(43)40-22-5-10-32(36,37)11-6-22)41(23-16-20(34)15-21(35)17-23)29(44)25-8-13-46-30(45)42(25)26-14-19(18-38)7-12-39-26/h2-4,7,9,12,14-17,22,24-25,27H,5-6,8,10-11,13H2,1H3,(H,40,43)/t24?,25-,27-,31?/m0/s1
InChIKeyZKDZYYJQUPOTKY-XSIAQSFGSA-N
MW660.07 g/mol
LogP5.78
Rot. Bonds7

About (4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide

(4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide (PubChem CID 144779663) has the molecular formula C32H30ClF4N5O4 and a molecular weight of 660.07 g/mol. Its IUPAC name is (4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide
PubChem CID144779663
Molecular FormulaC32H30ClF4N5O4
Molecular Weight660.07 g/mol
Exact Mass659.19
IUPAC Name(4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide
SMILESCC1(Cl)C=CC=CC1[C@@H](C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@@H]1CCOC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(F)c1
InChIInChI=1S/C32H30ClF4N5O4/c1-31(33)9-3-2-4-24(31)27(28(43)40-22-5-10-32(36,37)11-6-22)41(23-16-20(34)15-21(35)17-23)29(44)25-8-13-46-30(45)42(25)26-14-19(18-38)7-12-39-26/h2-4,7,9,12,14-17,22,24-25,27H,5-6,8,10-11,13H2,1H3,(H,40,43)/t24?,25-,27-,31?/m0/s1
InChIKeyZKDZYYJQUPOTKY-XSIAQSFGSA-N
XLogP5.78
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.07
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide with MolForge

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Related Compounds

(2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide
CID 144779398
(4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide
CID 144779648
3-(4-cyano-2-pyridinyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-4-carboxamide
CID 123487918
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-2-oxo-1,3-oxazinane-4-carboxamide
CID 78140412
N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide
CID 78140514
(2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
CID 146188199
(2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide
CID 163733174
1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 123826285
(2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 146729499
1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 71656946
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 123230669
N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 123241813

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide?
The IUPAC name of (4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide (CID 144779663) is (4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide.
What is the SMILES notation for (4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide?
The canonical SMILES for (4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide is CC1(Cl)C=CC=CC1[C@@H](C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@@H]1CCOC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(F)c1.
What is the InChIKey of (4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide?
The InChIKey is ZKDZYYJQUPOTKY-XSIAQSFGSA-N. The full InChI is InChI=1S/C32H30ClF4N5O4/c1-31(33)9-3-2-4-24(31)27(28(43)40-22-5-10-32(36,37)11-6-22)41(23-16-20(34)15-21(35)17-23)29(44)25-8-13-46-30(45)42(25)26-14-19(18-38)7-12-39-26/h2-4,7,9,12,14-17,22,24-25,27H,5-6,8,10-11,13H2,1H3,(H,40,43)/t24?,25-,27-,31?/m0/s1.
What are the key properties of (4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide?
(4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide has a molecular weight of 660.07 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(1S)-1-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide is sourced from PubChem (CID 144779663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).