(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

C21H26N4O2 — CID 70754610

IUPAC(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1c1cccnc1
InChIInChI=1S/C21H26N4O2/c26-21(27)19-14-25(13-18(19)17-7-4-8-22-11-17)12-15-9-23-20(24-10-15)16-5-2-1-3-6-16/h4,7-11,16,18-19H,1-3,5-6,12-14H2,(H,26,27)/t18-,19+/m0/s1
InChIKeyBOOHTAOPQCQGRN-RBUKOAKNSA-N
MW366.46 g/mol
LogP3.22
Rot. Bonds5

About (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 70754610) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
PubChem CID70754610
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1c1cccnc1
InChIInChI=1S/C21H26N4O2/c26-21(27)19-14-25(13-18(19)17-7-4-8-22-11-17)12-15-9-23-20(24-10-15)16-5-2-1-3-6-16/h4,7-11,16,18-19H,1-3,5-6,12-14H2,(H,26,27)/t18-,19+/m0/s1
InChIKeyBOOHTAOPQCQGRN-RBUKOAKNSA-N
XLogP3.22
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-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 (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (CID 70754610) is (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1c1cccnc1.
What is the InChIKey of (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is BOOHTAOPQCQGRN-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-21(27)19-14-25(13-18(19)17-7-4-8-22-11-17)12-15-9-23-20(24-10-15)16-5-2-1-3-6-16/h4,7-11,16,18-19H,1-3,5-6,12-14H2,(H,26,27)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70754610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).