(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide

C25H30Cl2N4O5 — CID 91040216

IUPAC(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide
SMILESCC(C)(O)Cn1ccc(NC(=O)[C@H](CC2CCCCO2)n2cc(Oc3cccc(Cl)c3Cl)cc2O)n1
InChIInChI=1S/C25H30Cl2N4O5/c1-25(2,34)15-30-10-9-21(29-30)28-24(33)19(12-16-6-3-4-11-35-16)31-14-17(13-22(31)32)36-20-8-5-7-18(26)23(20)27/h5,7-10,13-14,16,19,32,34H,3-4,6,11-12,15H2,1-2H3,(H,28,29,33)/t16?,19-/m0/s1
InChIKeyXTSVIUGUYFLBKA-CVMIBEPCSA-N
MW537.44 g/mol
LogP5.40
Rot. Bonds9

About (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide

(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide (PubChem CID 91040216) has the molecular formula C25H30Cl2N4O5 and a molecular weight of 537.44 g/mol. Its IUPAC name is (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide
PubChem CID91040216
Molecular FormulaC25H30Cl2N4O5
Molecular Weight537.44 g/mol
Exact Mass536.16
IUPAC Name(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide
SMILESCC(C)(O)Cn1ccc(NC(=O)[C@H](CC2CCCCO2)n2cc(Oc3cccc(Cl)c3Cl)cc2O)n1
InChIInChI=1S/C25H30Cl2N4O5/c1-25(2,34)15-30-10-9-21(29-30)28-24(33)19(12-16-6-3-4-11-35-16)31-14-17(13-22(31)32)36-20-8-5-7-18(26)23(20)27/h5,7-10,13-14,16,19,32,34H,3-4,6,11-12,15H2,1-2H3,(H,28,29,33)/t16?,19-/m0/s1
InChIKeyXTSVIUGUYFLBKA-CVMIBEPCSA-N
XLogP5.40
TPSA110.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-3-cyclopentyl-2-(4-cyclopentyloxy-2-hydroxypyrrol-1-yl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 91286970
(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide
CID 90884135
2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide
CID 66899399
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
CID 67188736
tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate
CID 91026354
N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[6-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pyridazin-1-yl]propanamide
CID 66893140
(2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 66899900
2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 68991679
(2S)-2-(2,3-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42561363
2-(2,3-dichlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17249245
(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride
CID 67504757
2-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 129402351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide?
The IUPAC name of (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide (CID 91040216) is (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide?
The canonical SMILES for (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide is CC(C)(O)Cn1ccc(NC(=O)[C@H](CC2CCCCO2)n2cc(Oc3cccc(Cl)c3Cl)cc2O)n1.
What is the InChIKey of (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide?
The InChIKey is XTSVIUGUYFLBKA-CVMIBEPCSA-N. The full InChI is InChI=1S/C25H30Cl2N4O5/c1-25(2,34)15-30-10-9-21(29-30)28-24(33)19(12-16-6-3-4-11-35-16)31-14-17(13-22(31)32)36-20-8-5-7-18(26)23(20)27/h5,7-10,13-14,16,19,32,34H,3-4,6,11-12,15H2,1-2H3,(H,28,29,33)/t16?,19-/m0/s1.
What are the key properties of (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide?
(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide has a molecular weight of 537.44 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide is sourced from PubChem (CID 91040216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).