2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid

C34H45FN4O2 — CID 512886

IUPAC2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid
SMILESCCCC(CN1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1)C(=O)O
InChIInChI=1S/C34H45FN4O2/c1-3-9-28(34(40)41)21-38-23-29(32(24-38)27-12-8-13-30(35)19-27)22-37-16-14-26(15-17-37)33-20-31(36-39(33)4-2)18-25-10-6-5-7-11-25/h5-8,10-13,19-20,26,28-29,32H,3-4,9,14-18,21-24H2,1-2H3,(H,40,41)/t28?,29-,32+/m0/s1
InChIKeyDOTOXNIHODOFTM-VZJJUSSWSA-N
MW560.76 g/mol
LogP6.03
Rot. Bonds12

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

2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid (PubChem CID 512886) has the molecular formula C34H45FN4O2 and a molecular weight of 560.76 g/mol. Its IUPAC name is 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid
PubChem CID512886
Molecular FormulaC34H45FN4O2
Molecular Weight560.76 g/mol
Exact Mass560.35
IUPAC Name2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid
SMILESCCCC(CN1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1)C(=O)O
InChIInChI=1S/C34H45FN4O2/c1-3-9-28(34(40)41)21-38-23-29(32(24-38)27-12-8-13-30(35)19-27)22-37-16-14-26(15-17-37)33-20-31(36-39(33)4-2)18-25-10-6-5-7-11-25/h5-8,10-13,19-20,26,28-29,32H,3-4,9,14-18,21-24H2,1-2H3,(H,40,41)/t28?,29-,32+/m0/s1
InChIKeyDOTOXNIHODOFTM-VZJJUSSWSA-N
XLogP6.03
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.76
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Mrk-1
CID 5481119
{3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 516172
2-[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516203
(2R,3R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516236
2-[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3,3-dimethyl-butyric acid
CID 516260
(2R)-2-[(3S,4S)-3-[(4-{1-Ethyl-3-[4-(trifluoromethyl)benzyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 516262
(2R)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(4-isopropylbenzyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 516291
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-tert-butylphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-butanoic acid
CID 516292
[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-cyclohexyl-acetic acid
CID 516294
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516296
(2R)-Cyclohexyl[(3S,4S)-3-({4-[3-(3,5-difluorobenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516298
(2R)-[(3S,4S)-3-({4-[3-(4-Chlorobenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl](cyclohexyl)acetic acid
CID 516300

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid?
The IUPAC name of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid (CID 512886) is 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid?
The canonical SMILES for 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid is CCCC(CN1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1)C(=O)O.
What is the InChIKey of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid?
The InChIKey is DOTOXNIHODOFTM-VZJJUSSWSA-N. The full InChI is InChI=1S/C34H45FN4O2/c1-3-9-28(34(40)41)21-38-23-29(32(24-38)27-12-8-13-30(35)19-27)22-37-16-14-26(15-17-37)33-20-31(36-39(33)4-2)18-25-10-6-5-7-11-25/h5-8,10-13,19-20,26,28-29,32H,3-4,9,14-18,21-24H2,1-2H3,(H,40,41)/t28?,29-,32+/m0/s1.
What are the key properties of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid?
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid has a molecular weight of 560.76 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid is sourced from PubChem (CID 512886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).