2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid

C26H32FN3O3S — CID 162675615

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SCc3ccccc3F)n2)C1
InChIInChI=1S/C26H32FN3O3S/c27-22-11-5-4-8-19(22)17-34-26-21(25(33)28-20-9-2-1-3-10-20)12-13-23(29-26)30-14-6-7-18(16-30)15-24(31)32/h4-5,8,11-13,18,20H,1-3,6-7,9-10,14-17H2,(H,28,33)(H,31,32)/t18-/m0/s1
InChIKeyIFPWZTDQCKLUOJ-SFHVURJKSA-N
MW485.63 g/mol
LogP5.27
Rot. Bonds8

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162675615) has the molecular formula C26H32FN3O3S and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162675615
Molecular FormulaC26H32FN3O3S
Molecular Weight485.63 g/mol
Exact Mass485.21
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SCc3ccccc3F)n2)C1
InChIInChI=1S/C26H32FN3O3S/c27-22-11-5-4-8-19(22)17-34-26-21(25(33)28-20-9-2-1-3-10-20)12-13-23(29-26)30-14-6-7-18(16-30)15-24(31)32/h4-5,8,11-13,18,20H,1-3,6-7,9-10,14-17H2,(H,28,33)(H,31,32)/t18-/m0/s1
InChIKeyIFPWZTDQCKLUOJ-SFHVURJKSA-N
XLogP5.27
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid with MolForge

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Related Compounds

Azd-4017
CID 24946280
2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24946103
1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-3-carboxylic acid
CID 24946104
1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid
CID 24946105
2-[1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid
CID 24946106
4-[[[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 24946802
4-[[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
CID 24946980
(1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 59830700
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 60165806
N-(5-hydroxy-2-adamantyl)-6-(methylamino)-2-propylsulfanylpyridine-3-carboxamide
CID 71449567
6-(dimethylamino)-N-(5-hydroxy-2-adamantyl)-2-propylsulfanylpyridine-3-carboxamide
CID 71449568
(1S,5R)-3-[5-(1-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 90643787

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162675615) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SCc3ccccc3F)n2)C1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is IFPWZTDQCKLUOJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32FN3O3S/c27-22-11-5-4-8-19(22)17-34-26-21(25(33)28-20-9-2-1-3-10-20)12-13-23(29-26)30-14-6-7-18(16-30)15-24(31)32/h4-5,8,11-13,18,20H,1-3,6-7,9-10,14-17H2,(H,28,33)(H,31,32)/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 485.63 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162675615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).