(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

C69H65F6N15O4Si — CID 163574210

IUPAC(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
SMILES[C-]#[N+]c1ccc(CC2CCCN(c3c(F)c(-c4ccncc4)nn3COCC[Si](C)(C)C)C2=O)cc1F.[C-]#[N+]c1ccc(C[C@@H]2CCCN(c3n[nH]c(-c4ccncc4)c3F)C2=O)cc1F.[C-]#[N+]c1ccc(C[C@H]2CCCN(c3n[nH]c(-c4ccncc4)c3F)C2=O)cc1F
InChIInChI=1S/C27H31F2N5O2Si.2C21H17F2N5O/c1-30-23-8-7-19(17-22(23)28)16-21-6-5-13-33(27(21)35)26-24(29)25(20-9-11-31-12-10-20)32-34(26)18-36-14-15-37(2,3)4;2*1-24-17-5-4-13(12-16(17)22)11-15-3-2-10-28(21(15)29)20-18(23)19(26-27-20)14-6-8-25-9-7-14/h7-12,17,21H,5-6,13-16,18H2,2-4H3;2*4-9,12,15H,2-3,10-11H2,(H,26,27)/t;2*15-/m.10/s1
InChIKeyGCAHXFCUZYNJPF-ZDSKBCENSA-N
MW1310.45 g/mol
LogP14.64
Rot. Bonds17

About (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

(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 (PubChem CID 163574210) has the molecular formula C69H65F6N15O4Si and a molecular weight of 1310.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163574210
Molecular FormulaC69H65F6N15O4Si
Molecular Weight1310.45 g/mol
Exact Mass1309.50
IUPAC Name(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
SMILES[C-]#[N+]c1ccc(CC2CCCN(c3c(F)c(-c4ccncc4)nn3COCC[Si](C)(C)C)C2=O)cc1F.[C-]#[N+]c1ccc(C[C@@H]2CCCN(c3n[nH]c(-c4ccncc4)c3F)C2=O)cc1F.[C-]#[N+]c1ccc(C[C@H]2CCCN(c3n[nH]c(-c4ccncc4)c3F)C2=O)cc1F
InChIInChI=1S/C27H31F2N5O2Si.2C21H17F2N5O/c1-30-23-8-7-19(17-22(23)28)16-21-6-5-13-33(27(21)35)26-24(29)25(20-9-11-31-12-10-20)32-34(26)18-36-14-15-37(2,3)4;2*1-24-17-5-4-13(12-16(17)22)11-15-3-2-10-28(21(15)29)20-18(23)19(26-27-20)14-6-8-25-9-7-14/h7-12,17,21H,5-6,13-16,18H2,2-4H3;2*4-9,12,15H,2-3,10-11H2,(H,26,27)/t;2*15-/m.10/s1
InChIKeyGCAHXFCUZYNJPF-ZDSKBCENSA-N
XLogP14.64
TPSA197.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.45
LogP ≤ 514.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3S)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784441
(3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784495
3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784501
ethane;1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;propane
CID 162740263
(3S)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784547
(3R)-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-one
CID 162784343
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
(3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784442
2-fluoro-4-[[(3R)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile
CID 162784490
3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(4-methyl-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 162784460
1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 162740248

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]c1ccc(CC2CCCN(c3c(F)c(-c4ccncc4)nn3COCC[Si](C)(C)C)C2=O)cc1F.[C-]#[N+]c1ccc(C[C@@H]2CCCN(c3n[nH]c(-c4ccncc4)c3F)C2=O)cc1F.[C-]#[N+]c1ccc(C[C@H]2CCCN(c3n[nH]c(-c4ccncc4)c3F)C2=O)cc1F.
What is the InChIKey of (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?
The InChIKey is GCAHXFCUZYNJPF-ZDSKBCENSA-N. The full InChI is InChI=1S/C27H31F2N5O2Si.2C21H17F2N5O/c1-30-23-8-7-19(17-22(23)28)16-21-6-5-13-33(27(21)35)26-24(29)25(20-9-11-31-12-10-20)32-34(26)18-36-14-15-37(2,3)4;2*1-24-17-5-4-13(12-16(17)22)11-15-3-2-10-28(21(15)29)20-18(23)19(26-27-20)14-6-8-25-9-7-14/h7-12,17,21H,5-6,13-16,18H2,2-4H3;2*4-9,12,15H,2-3,10-11H2,(H,26,27)/t;2*15-/m.10/s1.
What are the key properties of (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?
(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 has a molecular weight of 1310.45 g/mol, XLogP of 14.64, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163574210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).