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

C37H46FN5O2 — CID 516302

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C37H46FN5O2/c1-2-43-35(21-33(40-43)19-26-11-13-27(22-39)14-12-26)28-15-17-41(18-16-28)23-31-24-42(25-34(31)30-9-6-10-32(38)20-30)36(37(44)45)29-7-4-3-5-8-29/h6,9-14,20-21,28-29,31,34,36H,2-5,7-8,15-19,23-25H2,1H3,(H,44,45)/t31-,34+,36+/m0/s1
InChIKeyJLBKIRLQWICEER-FFPQSLRISA-N
MW611.81 g/mol
LogP6.43
Rot. Bonds10

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

(2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 516302) has the molecular formula C37H46FN5O2 and a molecular weight of 611.81 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID516302
Molecular FormulaC37H46FN5O2
Molecular Weight611.81 g/mol
Exact Mass611.36
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C37H46FN5O2/c1-2-43-35(21-33(40-43)19-26-11-13-27(22-39)14-12-26)28-15-17-41(18-16-28)23-31-24-42(25-34(31)30-9-6-10-32(38)20-30)36(37(44)45)29-7-4-3-5-8-29/h6,9-14,20-21,28-29,31,34,36H,2-5,7-8,15-19,23-25H2,1H3,(H,44,45)/t31-,34+,36+/m0/s1
InChIKeyJLBKIRLQWICEER-FFPQSLRISA-N
XLogP6.43
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 516302) is (2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid is CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is JLBKIRLQWICEER-FFPQSLRISA-N. The full InChI is InChI=1S/C37H46FN5O2/c1-2-43-35(21-33(40-43)19-26-11-13-27(22-39)14-12-26)28-15-17-41(18-16-28)23-31-24-42(25-34(31)30-9-6-10-32(38)20-30)36(37(44)45)29-7-4-3-5-8-29/h6,9-14,20-21,28-29,31,34,36H,2-5,7-8,15-19,23-25H2,1H3,(H,44,45)/t31-,34+,36+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 611.81 g/mol, XLogP of 6.43, 10 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-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 516302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).