(2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

C36H45N5O2 — CID 59959066

IUPAC(2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCCn1nc(-c2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1
InChIInChI=1S/C36H45N5O2/c1-2-41-34(21-33(38-41)28-15-13-26(22-37)14-16-28)29-17-19-39(20-18-29)23-31-24-40(25-32(31)27-9-5-3-6-10-27)35(36(42)43)30-11-7-4-8-12-30/h3,5-6,9-10,13-16,21,29-32,35H,2,4,7-8,11-12,17-20,23-25H2,1H3,(H,42,43)/t31-,32?,35+/m0/s1
InChIKeyKNIXPLDGCHJLNU-KAZNLWFHSA-N
MW579.79 g/mol
LogP6.37
Rot. Bonds9

About (2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 59959066) has the molecular formula C36H45N5O2 and a molecular weight of 579.79 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID59959066
Molecular FormulaC36H45N5O2
Molecular Weight579.79 g/mol
Exact Mass579.36
IUPAC Name(2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCCn1nc(-c2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1
InChIInChI=1S/C36H45N5O2/c1-2-41-34(21-33(38-41)28-15-13-26(22-37)14-16-28)29-17-19-39(20-18-29)23-31-24-40(25-32(31)27-9-5-3-6-10-27)35(36(42)43)30-11-7-4-8-12-30/h3,5-6,9-10,13-16,21,29-32,35H,2,4,7-8,11-12,17-20,23-25H2,1H3,(H,42,43)/t31-,32?,35+/m0/s1
InChIKeyKNIXPLDGCHJLNU-KAZNLWFHSA-N
XLogP6.37
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-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)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of (2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 59959066) is (2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for (2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is CCn1nc(-c2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is KNIXPLDGCHJLNU-KAZNLWFHSA-N. The full InChI is InChI=1S/C36H45N5O2/c1-2-41-34(21-33(38-41)28-15-13-26(22-37)14-16-28)29-17-19-39(20-18-29)23-31-24-40(25-32(31)27-9-5-3-6-10-27)35(36(42)43)30-11-7-4-8-12-30/h3,5-6,9-10,13-16,21,29-32,35H,2,4,7-8,11-12,17-20,23-25H2,1H3,(H,42,43)/t31-,32?,35+/m0/s1.
What are the key properties of (2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 579.79 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-[[4-[3-(4-cyanophenyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 59959066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).