2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid

C34H44FN5O7 — CID 178151396

IUPAC2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid
SMILESCOCCn1ccc(NC(=O)c2cc(C(=O)O)c(O[C@H](CN3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)c3ccc(C)c(F)c3)cc2C)n1
InChIInChI=1S/C34H44FN5O7/c1-21-8-9-24(17-27(21)35)29(20-38-12-13-40(23(3)19-38)33(44)47-34(4,5)6)46-28-16-22(2)25(18-26(28)32(42)43)31(41)36-30-10-11-39(37-30)14-15-45-7/h8-11,16-18,23,29H,12-15,19-20H2,1-7H3,(H,42,43)(H,36,37,41)/t23-,29-/m1/s1
InChIKeyCRIQBWVHABVJIB-RNWIMVQKSA-N
MW653.75 g/mol
LogP5.30
Rot. Bonds11

About 2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid

2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid (PubChem CID 178151396) has the molecular formula C34H44FN5O7 and a molecular weight of 653.75 g/mol. Its IUPAC name is 2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid
PubChem CID178151396
Molecular FormulaC34H44FN5O7
Molecular Weight653.75 g/mol
Exact Mass653.32
IUPAC Name2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid
SMILESCOCCn1ccc(NC(=O)c2cc(C(=O)O)c(O[C@H](CN3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)c3ccc(C)c(F)c3)cc2C)n1
InChIInChI=1S/C34H44FN5O7/c1-21-8-9-24(17-27(21)35)29(20-38-12-13-40(23(3)19-38)33(44)47-34(4,5)6)46-28-16-22(2)25(18-26(28)32(42)43)31(41)36-30-10-11-39(37-30)14-15-45-7/h8-11,16-18,23,29H,12-15,19-20H2,1-7H3,(H,42,43)(H,36,37,41)/t23-,29-/m1/s1
InChIKeyCRIQBWVHABVJIB-RNWIMVQKSA-N
XLogP5.30
TPSA135.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid with MolForge

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Related Compounds

tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149444
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methoxycarbonyl-2-methylbenzoic acid
CID 178151016
tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149113
6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid
CID 178149449
tert-butyl (2R)-4-[(2S)-2-[(6-bromo-2-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149505
tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149698
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid
CID 178151087
tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149162
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149905
tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178150345
5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid
CID 178149091
4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid
CID 178149745

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid?
The IUPAC name of 2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid (CID 178151396) is 2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid?
The canonical SMILES for 2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid is COCCn1ccc(NC(=O)c2cc(C(=O)O)c(O[C@H](CN3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)c3ccc(C)c(F)c3)cc2C)n1.
What is the InChIKey of 2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid?
The InChIKey is CRIQBWVHABVJIB-RNWIMVQKSA-N. The full InChI is InChI=1S/C34H44FN5O7/c1-21-8-9-24(17-27(21)35)29(20-38-12-13-40(23(3)19-38)33(44)47-34(4,5)6)46-28-16-22(2)25(18-26(28)32(42)43)31(41)36-30-10-11-39(37-30)14-15-45-7/h8-11,16-18,23,29H,12-15,19-20H2,1-7H3,(H,42,43)(H,36,37,41)/t23-,29-/m1/s1.
What are the key properties of 2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid?
2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid has a molecular weight of 653.75 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-[[1-(2-methoxyethyl)pyrazol-3-yl]carbamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 178151396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).