[(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone

C27H30FN5O — CID 124993229

IUPAC[(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone
SMILESCC1(C(=O)N2CCC[C@H]2c2cccc(Cc3ccccc3F)n2)CCN(c2ncccn2)CC1
InChIInChI=1S/C27H30FN5O/c1-27(12-17-32(18-13-27)26-29-14-6-15-30-26)25(34)33-16-5-11-24(33)23-10-4-8-21(31-23)19-20-7-2-3-9-22(20)28/h2-4,6-10,14-15,24H,5,11-13,16-19H2,1H3/t24-/m0/s1
InChIKeyPWDXEXOVYZYQOB-DEOSSOPVSA-N
MW459.57 g/mol
LogP4.57
Rot. Bonds5

About [(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone

[(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone (PubChem CID 124993229) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is [(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone
PubChem CID124993229
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name[(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone
SMILESCC1(C(=O)N2CCC[C@H]2c2cccc(Cc3ccccc3F)n2)CCN(c2ncccn2)CC1
InChIInChI=1S/C27H30FN5O/c1-27(12-17-32(18-13-27)26-29-14-6-15-30-26)25(34)33-16-5-11-24(33)23-10-4-8-21(31-23)19-20-7-2-3-9-22(20)28/h2-4,6-10,14-15,24H,5,11-13,16-19H2,1H3/t24-/m0/s1
InChIKeyPWDXEXOVYZYQOB-DEOSSOPVSA-N
XLogP4.57
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[(2R)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-methoxyethanone
CID 124990360
2-(4-fluorophenyl)-1-[2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 110254606
[2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 110151146
2-[(2-fluorophenyl)methyl]-6-(1-methylpyrrolidin-2-yl)pyridine
CID 110254376
2-fluoro-N-[1-[(2R)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 129457763
N-[1-[2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 155984483
2-[(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 95817863
1-[2-(6-benzyl-2-pyridinyl)pyrrolidin-1-yl]-2-phenylethanone
CID 110254483
1-[3-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 110249442
1-[(2S)-2-[6-[(2-chlorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-methoxyethanone
CID 95818099
1-[2-[6-[(2-chlorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 110254579
1-[4-[2-[6-[(2-chlorophenyl)methyl]-2-pyridinyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110254684

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The IUPAC name of [(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone (CID 124993229) is [(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The canonical SMILES for [(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone is CC1(C(=O)N2CCC[C@H]2c2cccc(Cc3ccccc3F)n2)CCN(c2ncccn2)CC1.
What is the InChIKey of [(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The InChIKey is PWDXEXOVYZYQOB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-27(12-17-32(18-13-27)26-29-14-6-15-30-26)25(34)33-16-5-11-24(33)23-10-4-8-21(31-23)19-20-7-2-3-9-22(20)28/h2-4,6-10,14-15,24H,5,11-13,16-19H2,1H3/t24-/m0/s1.
What are the key properties of [(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone?
[(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone has a molecular weight of 459.57 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 124993229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).