1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid

C31H40F3N3O2 — CID 59903766

IUPAC1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CN2C[C@H](CN3CCC(CCC(F)(F)c4cccnc4)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1
InChIInChI=1S/C31H40F3N3O2/c32-27-7-3-5-24(17-27)28-21-37(22-30(29(38)39)11-1-2-12-30)20-25(28)19-36-15-9-23(10-16-36)8-13-31(33,34)26-6-4-14-35-18-26/h3-7,14,17-18,23,25,28H,1-2,8-13,15-16,19-22H2,(H,38,39)/t25-,28+/m0/s1
InChIKeyUPHGRWWVJXFDPA-LBNVMWSVSA-N
MW543.67 g/mol
LogP6.17
Rot. Bonds10

About 1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid

1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 59903766) has the molecular formula C31H40F3N3O2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID59903766
Molecular FormulaC31H40F3N3O2
Molecular Weight543.67 g/mol
Exact Mass543.31
IUPAC Name1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CN2C[C@H](CN3CCC(CCC(F)(F)c4cccnc4)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1
InChIInChI=1S/C31H40F3N3O2/c32-27-7-3-5-24(17-27)28-21-37(22-30(29(38)39)11-1-2-12-30)20-25(28)19-36-15-9-23(10-16-36)8-13-31(33,34)26-6-4-14-35-18-26/h3-7,14,17-18,23,25,28H,1-2,8-13,15-16,19-22H2,(H,38,39)/t25-,28+/m0/s1
InChIKeyUPHGRWWVJXFDPA-LBNVMWSVSA-N
XLogP6.17
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid (CID 59903766) is 1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(CN2C[C@H](CN3CCC(CCC(F)(F)c4cccnc4)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1.
What is the InChIKey of 1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is UPHGRWWVJXFDPA-LBNVMWSVSA-N. The full InChI is InChI=1S/C31H40F3N3O2/c32-27-7-3-5-24(17-27)28-21-37(22-30(29(38)39)11-1-2-12-30)20-25(28)19-36-15-9-23(10-16-36)8-13-31(33,34)26-6-4-14-35-18-26/h3-7,14,17-18,23,25,28H,1-2,8-13,15-16,19-22H2,(H,38,39)/t25-,28+/m0/s1.
What are the key properties of 1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid?
1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 543.67 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 59903766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).