(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid

C37H49FN4O2 — CID 516353

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
SMILESCCn1nc(CCc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C37H49FN4O2/c1-2-42-35(23-33(39-42)17-16-27-10-5-3-6-11-27)28-18-20-40(21-19-28)24-31-25-41(26-34(31)30-14-9-15-32(38)22-30)36(37(43)44)29-12-7-4-8-13-29/h3,5-6,9-11,14-15,22-23,28-29,31,34,36H,2,4,7-8,12-13,16-21,24-26H2,1H3,(H,43,44)/t31-,34+,36+/m0/s1
InChIKeyDXAUQEOHONCARU-FFPQSLRISA-N
MW600.82 g/mol
LogP6.76
Rot. Bonds11

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (PubChem CID 516353) has the molecular formula C37H49FN4O2 and a molecular weight of 600.82 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
PubChem CID516353
Molecular FormulaC37H49FN4O2
Molecular Weight600.82 g/mol
Exact Mass600.38
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
SMILESCCn1nc(CCc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C37H49FN4O2/c1-2-42-35(23-33(39-42)17-16-27-10-5-3-6-11-27)28-18-20-40(21-19-28)24-31-25-41(26-34(31)30-14-9-15-32(38)22-30)36(37(43)44)29-12-7-4-8-13-29/h3,5-6,9-11,14-15,22-23,28-29,31,34,36H,2,4,7-8,12-13,16-21,24-26H2,1H3,(H,43,44)/t31-,34+,36+/m0/s1
InChIKeyDXAUQEOHONCARU-FFPQSLRISA-N
XLogP6.76
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.82
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (CID 516353) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is CCn1nc(CCc2ccccc2)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-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is DXAUQEOHONCARU-FFPQSLRISA-N. The full InChI is InChI=1S/C37H49FN4O2/c1-2-42-35(23-33(39-42)17-16-27-10-5-3-6-11-27)28-18-20-40(21-19-28)24-31-25-41(26-34(31)30-14-9-15-32(38)22-30)36(37(43)44)29-12-7-4-8-13-29/h3,5-6,9-11,14-15,22-23,28-29,31,34,36H,2,4,7-8,12-13,16-21,24-26H2,1H3,(H,43,44)/t31-,34+,36+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 600.82 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 516353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).