2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid

C28H35F2N5O9 — CID 66854483

IUPAC2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(OCC(=O)O)n(-c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C28H35F2N5O9/c1-5-42-27(41)34-12-10-33(11-13-34)26(40)20(8-9-24(38)44-28(2,3)4)31-25(39)21-15-22(43-16-23(36)37)35(32-21)17-6-7-18(29)19(30)14-17/h6-7,14-15,20H,5,8-13,16H2,1-4H3,(H,31,39)(H,36,37)/t20-/m0/s1
InChIKeyYCRSXZGPYLDNAU-FQEVSTJZSA-N
MW623.61 g/mol
LogP2.13
Rot. Bonds11

About 2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid

2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid (PubChem CID 66854483) has the molecular formula C28H35F2N5O9 and a molecular weight of 623.61 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid
PubChem CID66854483
Molecular FormulaC28H35F2N5O9
Molecular Weight623.61 g/mol
Exact Mass623.24
IUPAC Name2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(OCC(=O)O)n(-c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C28H35F2N5O9/c1-5-42-27(41)34-12-10-33(11-13-34)26(40)20(8-9-24(38)44-28(2,3)4)31-25(39)21-15-22(43-16-23(36)37)35(32-21)17-6-7-18(29)19(30)14-17/h6-7,14-15,20H,5,8-13,16H2,1-4H3,(H,31,39)(H,36,37)/t20-/m0/s1
InChIKeyYCRSXZGPYLDNAU-FQEVSTJZSA-N
XLogP2.13
TPSA169.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.61
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid with MolForge

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Related Compounds

ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66854904
(2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid
CID 66855465
(4S)-4-[[5-[2-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3,4-difluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66855130
ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[2-oxo-2-(3-phenylmethoxycarbonylpyrrolidin-1-yl)ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
CID 66855277
(4S)-4-[[5-[2-(2-carboxypropan-2-ylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920380
4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66855185
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 66920299
4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920259
(4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(2,2-dimethylpropoxycarbonyl)piperazin-1-yl]-5-oxopentanoic acid
CID 66920326
tert-butyl (4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-piperazin-1-ylpentanoate
CID 66920033
ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 66651722
ethyl 4-[2-[(6-amino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462290

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid (CID 66854483) is 2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(OCC(=O)O)n(-c3ccc(F)c(F)c3)n2)CC1.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid?
The InChIKey is YCRSXZGPYLDNAU-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H35F2N5O9/c1-5-42-27(41)34-12-10-33(11-13-34)26(40)20(8-9-24(38)44-28(2,3)4)31-25(39)21-15-22(43-16-23(36)37)35(32-21)17-6-7-18(29)19(30)14-17/h6-7,14-15,20H,5,8-13,16H2,1-4H3,(H,31,39)(H,36,37)/t20-/m0/s1.
What are the key properties of 2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid?
2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid has a molecular weight of 623.61 g/mol, XLogP of 2.13, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)-3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]pyrazol-5-yl]oxyacetic acid is sourced from PubChem (CID 66854483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).