(2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

C35H47FN4O3 — CID 516190

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIInChI=1S/C35H47FN4O3/c1-5-40-33(20-30(37-40)18-25-10-12-31(13-11-25)43-6-2)26-14-16-38(17-15-26)21-28-22-39(34(24(3)4)35(41)42)23-32(28)27-8-7-9-29(36)19-27/h7-13,19-20,24,26,28,32,34H,5-6,14-18,21-23H2,1-4H3,(H,41,42)/t28-,32+,34+/m0/s1
InChIKeySBOQQQJCTLABKQ-NWLDEYSWSA-N
MW590.78 g/mol
LogP6.04
Rot. Bonds12

About (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

(2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 516190) has the molecular formula C35H47FN4O3 and a molecular weight of 590.78 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID516190
Molecular FormulaC35H47FN4O3
Molecular Weight590.78 g/mol
Exact Mass590.36
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIInChI=1S/C35H47FN4O3/c1-5-40-33(20-30(37-40)18-25-10-12-31(13-11-25)43-6-2)26-14-16-38(17-15-26)21-28-22-39(34(24(3)4)35(41)42)23-32(28)27-8-7-9-29(36)19-27/h7-13,19-20,24,26,28,32,34H,5-6,14-18,21-23H2,1-4H3,(H,41,42)/t28-,32+,34+/m0/s1
InChIKeySBOQQQJCTLABKQ-NWLDEYSWSA-N
XLogP6.04
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 516190) is (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is SBOQQQJCTLABKQ-NWLDEYSWSA-N. The full InChI is InChI=1S/C35H47FN4O3/c1-5-40-33(20-30(37-40)18-25-10-12-31(13-11-25)43-6-2)26-14-16-38(17-15-26)21-28-22-39(34(24(3)4)35(41)42)23-32(28)27-8-7-9-29(36)19-27/h7-13,19-20,24,26,28,32,34H,5-6,14-18,21-23H2,1-4H3,(H,41,42)/t28-,32+,34+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 590.78 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 516190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).