(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

C35H46N4O2 — CID 516326

IUPAC(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C35H46N4O2/c1-37-33(22-31(36-37)21-26-11-5-2-6-12-26)28-17-19-38(20-18-28)23-30-24-39(25-32(30)27-13-7-3-8-14-27)34(35(40)41)29-15-9-4-10-16-29/h2-3,5-8,11-14,22,28-30,32,34H,4,9-10,15-21,23-25H2,1H3,(H,40,41)/t30-,32+,34+/m0/s1
InChIKeyGSRFNZQXYDIODH-DEIXXNFJSA-N
MW554.78 g/mol
LogP5.94
Rot. Bonds9

About (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 516326) has the molecular formula C35H46N4O2 and a molecular weight of 554.78 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID516326
Molecular FormulaC35H46N4O2
Molecular Weight554.78 g/mol
Exact Mass554.36
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C35H46N4O2/c1-37-33(22-31(36-37)21-26-11-5-2-6-12-26)28-17-19-38(20-18-28)23-30-24-39(25-32(30)27-13-7-3-8-14-27)34(35(40)41)29-15-9-4-10-16-29/h2-3,5-8,11-14,22,28-30,32,34H,4,9-10,15-21,23-25H2,1H3,(H,40,41)/t30-,32+,34+/m0/s1
InChIKeyGSRFNZQXYDIODH-DEIXXNFJSA-N
XLogP5.94
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic 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 (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 516326) is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is Cn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is GSRFNZQXYDIODH-DEIXXNFJSA-N. The full InChI is InChI=1S/C35H46N4O2/c1-37-33(22-31(36-37)21-26-11-5-2-6-12-26)28-17-19-38(20-18-28)23-30-24-39(25-32(30)27-13-7-3-8-14-27)34(35(40)41)29-15-9-4-10-16-29/h2-3,5-8,11-14,22,28-30,32,34H,4,9-10,15-21,23-25H2,1H3,(H,40,41)/t30-,32+,34+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 554.78 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 516326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).