(2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide

C28H33ClN4O7 — CID 141246914

IUPAC(2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide
SMILESCOc1cccc(OC2=CC(=O)N([C@H](CC3CCOCC3)C(=O)Nc3ccn(CC4=COC(C)(C)O4)n3)C2)c1Cl
InChIInChI=1S/C28H33ClN4O7/c1-28(2)38-17-20(40-28)15-32-10-7-24(31-32)30-27(35)21(13-18-8-11-37-12-9-18)33-16-19(14-25(33)34)39-23-6-4-5-22(36-3)26(23)29/h4-7,10,14,17-18,21H,8-9,11-13,15-16H2,1-3H3,(H,30,31,35)/t21-/m1/s1
InChIKeyRMKVFIOTPUEUNP-OAQYLSRUSA-N
MW573.05 g/mol
LogP4.10
Rot. Bonds10

About (2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide

(2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide (PubChem CID 141246914) has the molecular formula C28H33ClN4O7 and a molecular weight of 573.05 g/mol. Its IUPAC name is (2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide
PubChem CID141246914
Molecular FormulaC28H33ClN4O7
Molecular Weight573.05 g/mol
Exact Mass572.20
IUPAC Name(2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide
SMILESCOc1cccc(OC2=CC(=O)N([C@H](CC3CCOCC3)C(=O)Nc3ccn(CC4=COC(C)(C)O4)n3)C2)c1Cl
InChIInChI=1S/C28H33ClN4O7/c1-28(2)38-17-20(40-28)15-32-10-7-24(31-32)30-27(35)21(13-18-8-11-37-12-9-18)33-16-19(14-25(33)34)39-23-6-4-5-22(36-3)26(23)29/h4-7,10,14,17-18,21H,8-9,11-13,15-16H2,1-3H3,(H,30,31,35)/t21-/m1/s1
InChIKeyRMKVFIOTPUEUNP-OAQYLSRUSA-N
XLogP4.10
TPSA113.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.05
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide with MolForge

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Related Compounds

Dorzagliatin
CID 57920094
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-4-methylpentanamide
CID 76641559
(S)-2-[4-(3-ethoxy-2-fluoro-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-4-methyl-pentanoic acid [1-(2-hydroxy-2-methyl-propyl)-1H-pyrazol-3-yl]-amide
CID 44252463
(S)-2-[4-(3-ethoxy-2,6-difluoro-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-4-methyl-pentanoic acid [1-((R)-2,2-dimethyl-[1,3]dioxolan-4-yl-methyl)-1H-pyrazol-3-yl]-amide
CID 44252606
(2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-4-methylpentanamide
CID 44252912
2-[4-(2-chloro-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-5,5,5-trifluoro-4-methyl-pentanoic acid [1-(2-hydroxy-2-methyl-propyl)-1H-pyrazol-3-yl]-amide
CID 57920019
(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-3-(4-fluorophenyl)propanamide
CID 57920054
(S)-2-[4-(2-chloro-6-fluoro-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-3-cyclohexyl-N-(1-methyl-1H-pyrazol-3-yl)-propionamide
CID 57920065
(S)-2-[4-(2,6-difluoro-3-methoxy-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-4-methyl-pentanoic acid [1-((R)-2,2-dimethyl-[1,3]dioxolan-4-yl-methyl)-1H-pyrazol-3-yl]-amide
CID 57920095
2-[4-(2-Chloro-3-methoxyphenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-4-fluoro-4-methyl-pentanoic acid-[1-((R)-2,3-dihydroxy-propyl)-1H-pyrazol-3-yl]-amide
CID 57920098
(S)-2-[4-(2-chloro-6-fluoro-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methyl-propyl)-1H-pyrazol-3-yl]-propionamide
CID 57920116
2-[4-(2-chloro-3-methoxy-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-4-fluoro-4-methyl-pentanoic acid [1-(2-hydroxy-2-methyl-propyl)-1H-pyrazol-3-yl]-amide
CID 57920118

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide?
The IUPAC name of (2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide (CID 141246914) is (2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide?
The canonical SMILES for (2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide is COc1cccc(OC2=CC(=O)N([C@H](CC3CCOCC3)C(=O)Nc3ccn(CC4=COC(C)(C)O4)n3)C2)c1Cl.
What is the InChIKey of (2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide?
The InChIKey is RMKVFIOTPUEUNP-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33ClN4O7/c1-28(2)38-17-20(40-28)15-32-10-7-24(31-32)30-27(35)21(13-18-8-11-37-12-9-18)33-16-19(14-25(33)34)39-23-6-4-5-22(36-3)26(23)29/h4-7,10,14,17-18,21H,8-9,11-13,15-16H2,1-3H3,(H,30,31,35)/t21-/m1/s1.
What are the key properties of (2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide?
(2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide has a molecular weight of 573.05 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2,2-dimethyl-1,3-dioxol-4-yl)methyl]pyrazol-3-yl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 141246914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).