[3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone

C22H26F2N4O — CID 159031945

IUPAC[3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
SMILESC=C(F)c1ccc(N2CCN[C@@H](CC(C)(C)F)C2)nc1C(=O)c1cccnc1C
InChIInChI=1S/C22H26F2N4O/c1-14(23)17-7-8-19(28-11-10-26-16(13-28)12-22(3,4)24)27-20(17)21(29)18-6-5-9-25-15(18)2/h5-9,16,26H,1,10-13H2,2-4H3/t16-/m0/s1
InChIKeySVYHFEXSDVPIEE-INIZCTEOSA-N
MW400.47 g/mol
LogP3.87
Rot. Bonds6

About [3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone

[3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone (PubChem CID 159031945) has the molecular formula C22H26F2N4O and a molecular weight of 400.47 g/mol. Its IUPAC name is [3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
PubChem CID159031945
Molecular FormulaC22H26F2N4O
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name[3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
SMILESC=C(F)c1ccc(N2CCN[C@@H](CC(C)(C)F)C2)nc1C(=O)c1cccnc1C
InChIInChI=1S/C22H26F2N4O/c1-14(23)17-7-8-19(28-11-10-26-16(13-28)12-22(3,4)24)27-20(17)21(29)18-6-5-9-25-15(18)2/h5-9,16,26H,1,10-13H2,2-4H3/t16-/m0/s1
InChIKeySVYHFEXSDVPIEE-INIZCTEOSA-N
XLogP3.87
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone
CID 130450153
(2-amino-3-pyridinyl)-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(1-fluoroethenyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(trifluoromethyl)piperazin-1-yl]-2-pyridinyl]methanone;3-[1-[5-methyl-2-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-1,3-thiazol-4-yl]ethenyl]pyridin-2-amine;molecular hydrogen
CID 160807980
[6-(3-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 159617044
(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(4-fluorophenyl)piperazin-1-yl]-2-pyridinyl]methanone
CID 44815918
[6-[3-(1-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 159182501
1-[2-(2-aminopyridine-3-carbonyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]ethanone;molecular hydrogen
CID 159543887
(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
CID 161397351
(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-(trifluoromethyl)-6-[(2S)-2,3,3-trimethylbutoxy]-2-pyridinyl]methanone;molecular hydrogen
CID 160760286
[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 160823075
(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;molecular hydrogen
CID 162186474
(2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperazin-1-yl]-3-prop-1-ynyl-2-pyridinyl]methanone
CID 160675066
(2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-[(E)-prop-1-enyl]-2-pyridinyl]methanone
CID 58207545

Frequently Asked Questions

What is the IUPAC name of [3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The IUPAC name of [3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone (CID 159031945) is [3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The canonical SMILES for [3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone is C=C(F)c1ccc(N2CCN[C@@H](CC(C)(C)F)C2)nc1C(=O)c1cccnc1C.
What is the InChIKey of [3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The InChIKey is SVYHFEXSDVPIEE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26F2N4O/c1-14(23)17-7-8-19(28-11-10-26-16(13-28)12-22(3,4)24)27-20(17)21(29)18-6-5-9-25-15(18)2/h5-9,16,26H,1,10-13H2,2-4H3/t16-/m0/s1.
What are the key properties of [3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
[3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone has a molecular weight of 400.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-fluoroethenyl)-6-[(3S)-3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 159031945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).