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

C36H48F2N4O3 — CID 516229

IUPAC(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1F
InChIInChI=1S/C36H48F2N4O3/c1-5-24(4)35(36(43)44)41-22-28(31(23-41)27-9-8-10-29(37)19-27)21-40-15-13-26(14-16-40)33-20-30(39-42(33)6-2)17-25-11-12-34(45-7-3)32(38)18-25/h8-12,18-20,24,26,28,31,35H,5-7,13-17,21-23H2,1-4H3,(H,43,44)/t24-,28-,31+,35+/m0/s1
InChIKeyHBHXAVXLZKWCKM-GTRCSXEUSA-N
MW622.80 g/mol
LogP6.57
Rot. Bonds13

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

(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 516229) has the molecular formula C36H48F2N4O3 and a molecular weight of 622.80 g/mol. Its IUPAC name is (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID516229
Molecular FormulaC36H48F2N4O3
Molecular Weight622.80 g/mol
Exact Mass622.37
IUPAC Name(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1F
InChIInChI=1S/C36H48F2N4O3/c1-5-24(4)35(36(43)44)41-22-28(31(23-41)27-9-8-10-29(37)19-27)21-40-15-13-26(14-16-40)33-20-30(39-42(33)6-2)17-25-11-12-34(45-7-3)32(38)18-25/h8-12,18-20,24,26,28,31,35H,5-7,13-17,21-23H2,1-4H3,(H,43,44)/t24-,28-,31+,35+/m0/s1
InChIKeyHBHXAVXLZKWCKM-GTRCSXEUSA-N
XLogP6.57
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(3S,4S)-3-({4-[3-(4-tert-Butoxybenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 516195
(2R,3S)-2-[(3S,4S)-3-({4-[3-(4-tert-Butoxybenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516219
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516226
(2R,3R)-2-[(3S,4S)-3-[[4-[5-[(4-tert-butoxyphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516247
(2R,3R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516251
(2R)-2-[(3S,4S)-3-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-butanoic acid
CID 516284
(2R)-2-[(3S,4S)-3-({4-[3-(1,3-Benzodioxol-5-ylmethyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 516285
(2R)-2-[(3S,4S)-3-({4-[3-(3-Cyano-4-methoxybenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 516286
(2R)-2-[(3S,4S)-3-({4-[3-(4-Ethoxy-3-fluorobenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 516287
(2R)-Cyclohexyl[(3S,4S)-3-({4-[1-ethyl-3-(4-methoxybenzyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516306
(2R)-[(3S,4S)-3-({4-[3-(4-tert-Butoxybenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl](cyclohexyl)acetic acid
CID 516311
(2R)-Cyclohexyl[(3S,4S)-3-({4-[1-ethyl-3-(4-hydroxybenzyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516313

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 516229) is (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1F.
What is the InChIKey of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is HBHXAVXLZKWCKM-GTRCSXEUSA-N. The full InChI is InChI=1S/C36H48F2N4O3/c1-5-24(4)35(36(43)44)41-22-28(31(23-41)27-9-8-10-29(37)19-27)21-40-15-13-26(14-16-40)33-20-30(39-42(33)6-2)17-25-11-12-34(45-7-3)32(38)18-25/h8-12,18-20,24,26,28,31,35H,5-7,13-17,21-23H2,1-4H3,(H,43,44)/t24-,28-,31+,35+/m0/s1.
What are the key properties of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 622.80 g/mol, XLogP of 6.57, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 516229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).