(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid

C40H55FN4O3 — CID 516311

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
SMILESCCn1nc(Cc2ccc(OC(C)(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C40H55FN4O3/c1-5-45-37(24-34(42-45)22-28-14-16-35(17-15-28)48-40(2,3)4)29-18-20-43(21-19-29)25-32-26-44(27-36(32)31-12-9-13-33(41)23-31)38(39(46)47)30-10-7-6-8-11-30/h9,12-17,23-24,29-30,32,36,38H,5-8,10-11,18-22,25-27H2,1-4H3,(H,46,47)/t32-,36+,38+/m0/s1
InChIKeyJAZDXLMRRUTSBU-GFJCEQABSA-N
MW658.90 g/mol
LogP7.74
Rot. Bonds11

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (PubChem CID 516311) has the molecular formula C40H55FN4O3 and a molecular weight of 658.90 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
PubChem CID516311
Molecular FormulaC40H55FN4O3
Molecular Weight658.90 g/mol
Exact Mass658.43
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
SMILESCCn1nc(Cc2ccc(OC(C)(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C40H55FN4O3/c1-5-45-37(24-34(42-45)22-28-14-16-35(17-15-28)48-40(2,3)4)29-18-20-43(21-19-29)25-32-26-44(27-36(32)31-12-9-13-33(41)23-31)38(39(46)47)30-10-7-6-8-11-30/h9,12-17,23-24,29-30,32,36,38H,5-8,10-11,18-22,25-27H2,1-4H3,(H,46,47)/t32-,36+,38+/m0/s1
InChIKeyJAZDXLMRRUTSBU-GFJCEQABSA-N
XLogP7.74
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.90
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (CID 516311) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is CCn1nc(Cc2ccc(OC(C)(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is JAZDXLMRRUTSBU-GFJCEQABSA-N. The full InChI is InChI=1S/C40H55FN4O3/c1-5-45-37(24-34(42-45)22-28-14-16-35(17-15-28)48-40(2,3)4)29-18-20-43(21-19-29)25-32-26-44(27-36(32)31-12-9-13-33(41)23-31)38(39(46)47)30-10-7-6-8-11-30/h9,12-17,23-24,29-30,32,36,38H,5-8,10-11,18-22,25-27H2,1-4H3,(H,46,47)/t32-,36+,38+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 658.90 g/mol, XLogP of 7.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 516311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).