1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid

C32H47FN4O2 — CID 166638227

IUPAC1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid
SMILESCCc1nn(CC)c(C2CCN(C[C@H]3CN(CC4(C(=O)O)CCCC4)C[C@@H]3c3cccc(F)c3)CC2)c1CC
InChIInChI=1S/C32H47FN4O2/c1-4-27-29(5-2)34-37(6-3)30(27)23-12-16-35(17-13-23)19-25-20-36(22-32(31(38)39)14-7-8-15-32)21-28(25)24-10-9-11-26(33)18-24/h9-11,18,23,25,28H,4-8,12-17,19-22H2,1-3H3,(H,38,39)/t25-,28+/m0/s1
InChIKeyPCCHYTAFAXFIAW-LBNVMWSVSA-N
MW538.75 g/mol
LogP5.71
Rot. Bonds10

About 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid

1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 166638227) has the molecular formula C32H47FN4O2 and a molecular weight of 538.75 g/mol. Its IUPAC name is 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID166638227
Molecular FormulaC32H47FN4O2
Molecular Weight538.75 g/mol
Exact Mass538.37
IUPAC Name1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid
SMILESCCc1nn(CC)c(C2CCN(C[C@H]3CN(CC4(C(=O)O)CCCC4)C[C@@H]3c3cccc(F)c3)CC2)c1CC
InChIInChI=1S/C32H47FN4O2/c1-4-27-29(5-2)34-37(6-3)30(27)23-12-16-35(17-13-23)19-25-20-36(22-32(31(38)39)14-7-8-15-32)21-28(25)24-10-9-11-26(33)18-24/h9-11,18,23,25,28H,4-8,12-17,19-22H2,1-3H3,(H,38,39)/t25-,28+/m0/s1
InChIKeyPCCHYTAFAXFIAW-LBNVMWSVSA-N
XLogP5.71
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.75
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid (CID 166638227) is 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid is CCc1nn(CC)c(C2CCN(C[C@H]3CN(CC4(C(=O)O)CCCC4)C[C@@H]3c3cccc(F)c3)CC2)c1CC.
What is the InChIKey of 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is PCCHYTAFAXFIAW-LBNVMWSVSA-N. The full InChI is InChI=1S/C32H47FN4O2/c1-4-27-29(5-2)34-37(6-3)30(27)23-12-16-35(17-13-23)19-25-20-36(22-32(31(38)39)14-7-8-15-32)21-28(25)24-10-9-11-26(33)18-24/h9-11,18,23,25,28H,4-8,12-17,19-22H2,1-3H3,(H,38,39)/t25-,28+/m0/s1.
What are the key properties of 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 538.75 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 166638227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).