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

C22H27F3N4O2 — CID 58207395

IUPAC[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)c1nc(N2CCN[C@@H](CC(C)C)C2)ccc1OCC(F)(F)F
InChIInChI=1S/C22H27F3N4O2/c1-14(2)11-16-12-29(10-9-27-16)19-7-6-18(31-13-22(23,24)25)20(28-19)21(30)17-5-4-8-26-15(17)3/h4-8,14,16,27H,9-13H2,1-3H3/t16-/m0/s1
InChIKeyAHGUJLHOFYJQEF-INIZCTEOSA-N
MW436.48 g/mol
LogP3.78
Rot. Bonds7

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

[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone (PubChem CID 58207395) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
PubChem CID58207395
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)c1nc(N2CCN[C@@H](CC(C)C)C2)ccc1OCC(F)(F)F
InChIInChI=1S/C22H27F3N4O2/c1-14(2)11-16-12-29(10-9-27-16)19-7-6-18(31-13-22(23,24)25)20(28-19)21(30)17-5-4-8-26-15(17)3/h4-8,14,16,27H,9-13H2,1-3H3/t16-/m0/s1
InChIKeyAHGUJLHOFYJQEF-INIZCTEOSA-N
XLogP3.78
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone
CID 46218796
(6-methyl-3-propoxypyridin-2-yl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 46218797
(3-ethoxy-6-methylpyridin-2-yl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 46218798
[3-(cyclopropylmethoxy)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[(5-methyl-2-pyridinyl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 46218918
n-[6-(2-Furyl)-5-pyridin-4-ylpyrazin-2-yl]-2-methylpropanamide
CID 16072023
(2-aminopyridin-3-yl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanone
CID 24994728
(2-aminopyridin-3-yl)-[3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pyridin-2-yl]methanone
CID 57690531
5-(4-(((1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl)methoxy)-2-methylpyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)picolinamide
CID 76282779
2'-(Cyclopropanecarboxamido)-5-methoxy-[3,4'-bipyridine]-6-carboxamide
CID 118732145
US9656959, Example 10
CID 57407350
N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-5-methoxy-3-methylpyridine-2-carboxamide
CID 70356220
N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-5-(fluoromethoxy)-3-methylpyridine-2-carboxamide
CID 70356240

Frequently Asked Questions

What is the IUPAC name of [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The IUPAC name of [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone (CID 58207395) is [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The canonical SMILES for [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone is Cc1ncccc1C(=O)c1nc(N2CCN[C@@H](CC(C)C)C2)ccc1OCC(F)(F)F.
What is the InChIKey of [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The InChIKey is AHGUJLHOFYJQEF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-14(2)11-16-12-29(10-9-27-16)19-7-6-18(31-13-22(23,24)25)20(28-19)21(30)17-5-4-8-26-15(17)3/h4-8,14,16,27H,9-13H2,1-3H3/t16-/m0/s1.
What are the key properties of [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone has a molecular weight of 436.48 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 58207395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).