3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid

C29H39F2N3O2S — CID 59963333

IUPAC3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3nccs3)CC2)c1
InChIInChI=1S/C29H39F2N3O2S/c1-20-3-2-4-23(15-20)25-19-34(26(27(35)36)16-22-5-6-22)18-24(25)17-33-12-8-21(9-13-33)7-10-29(30,31)28-32-11-14-37-28/h2-4,11,14-15,21-22,24-26H,5-10,12-13,16-19H2,1H3,(H,35,36)/t24-,25+,26?/m0/s1
InChIKeyVNFPZZPKMAKSJB-LHJLODMPSA-N
MW531.71 g/mol
LogP6.00
Rot. Bonds11

About 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid

3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 59963333) has the molecular formula C29H39F2N3O2S and a molecular weight of 531.71 g/mol. Its IUPAC name is 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
PubChem CID59963333
Molecular FormulaC29H39F2N3O2S
Molecular Weight531.71 g/mol
Exact Mass531.27
IUPAC Name3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3nccs3)CC2)c1
InChIInChI=1S/C29H39F2N3O2S/c1-20-3-2-4-23(15-20)25-19-34(26(27(35)36)16-22-5-6-22)18-24(25)17-33-12-8-21(9-13-33)7-10-29(30,31)28-32-11-14-37-28/h2-4,11,14-15,21-22,24-26H,5-10,12-13,16-19H2,1H3,(H,35,36)/t24-,25+,26?/m0/s1
InChIKeyVNFPZZPKMAKSJB-LHJLODMPSA-N
XLogP6.00
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.71
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (CID 59963333) is 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is Cc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3nccs3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is VNFPZZPKMAKSJB-LHJLODMPSA-N. The full InChI is InChI=1S/C29H39F2N3O2S/c1-20-3-2-4-23(15-20)25-19-34(26(27(35)36)16-22-5-6-22)18-24(25)17-33-12-8-21(9-13-33)7-10-29(30,31)28-32-11-14-37-28/h2-4,11,14-15,21-22,24-26H,5-10,12-13,16-19H2,1H3,(H,35,36)/t24-,25+,26?/m0/s1.
What are the key properties of 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?
3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 531.71 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59963333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).