(3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one

C21H18FN5O — CID 162784495

IUPAC(3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
SMILES[C-]#[N+]c1ccc(C[C@H]2CCCN(c3cc(-c4ccncc4)[nH]n3)C2=O)cc1F
InChIInChI=1S/C21H18FN5O/c1-23-18-5-4-14(12-17(18)22)11-16-3-2-10-27(21(16)28)20-13-19(25-26-20)15-6-8-24-9-7-15/h4-9,12-13,16H,2-3,10-11H2,(H,25,26)/t16-/m1/s1
InChIKeyOBCNOWAWSXVGIF-MRXNPFEDSA-N
MW375.41 g/mol
LogP4.15
Rot. Bonds4

About (3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one

(3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one (PubChem CID 162784495) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is (3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
PubChem CID162784495
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Name(3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
SMILES[C-]#[N+]c1ccc(C[C@H]2CCCN(c3cc(-c4ccncc4)[nH]n3)C2=O)cc1F
InChIInChI=1S/C21H18FN5O/c1-23-18-5-4-14(12-17(18)22)11-16-3-2-10-27(21(16)28)20-13-19(25-26-20)15-6-8-24-9-7-15/h4-9,12-13,16H,2-3,10-11H2,(H,25,26)/t16-/m1/s1
InChIKeyOBCNOWAWSXVGIF-MRXNPFEDSA-N
XLogP4.15
TPSA66.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784441
(3S)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784547
3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 162784463
3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784385
2-fluoro-4-[[(3R)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile
CID 162784490
2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile
CID 162784475
3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 162784404
(3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one
CID 162784532
(3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one;(3S)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one;3-[(3-fluoro-4-isocyanophenyl)methyl]-1-[4-fluoro-3-pyridin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]piperidin-2-one
CID 163574210
4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile
CID 162784457
3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784501
(3R)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one
CID 162784521

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
The IUPAC name of (3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one (CID 162784495) is (3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one.
What is the SMILES notation for (3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
The canonical SMILES for (3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one is [C-]#[N+]c1ccc(C[C@H]2CCCN(c3cc(-c4ccncc4)[nH]n3)C2=O)cc1F.
What is the InChIKey of (3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
The InChIKey is OBCNOWAWSXVGIF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-23-18-5-4-14(12-17(18)22)11-16-3-2-10-27(21(16)28)20-13-19(25-26-20)15-6-8-24-9-7-15/h4-9,12-13,16H,2-3,10-11H2,(H,25,26)/t16-/m1/s1.
What are the key properties of (3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
(3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one has a molecular weight of 375.41 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one is sourced from PubChem (CID 162784495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).