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

C21H26F2N4O2 — CID 58207559

IUPAC[3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)c1nc(N2CCN[C@@H](CC(C)C)C2)ccc1OC(F)F
InChIInChI=1S/C21H26F2N4O2/c1-13(2)11-15-12-27(10-9-25-15)18-7-6-17(29-21(22)23)19(26-18)20(28)16-5-4-8-24-14(16)3/h4-8,13,15,21,25H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyDJUWHEHZNYCILE-HNNXBMFYSA-N
MW404.46 g/mol
LogP3.44
Rot. Bonds7

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

[3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone (PubChem CID 58207559) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is [3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
PubChem CID58207559
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name[3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)c1nc(N2CCN[C@@H](CC(C)C)C2)ccc1OC(F)F
InChIInChI=1S/C21H26F2N4O2/c1-13(2)11-15-12-27(10-9-25-15)18-7-6-17(29-21(22)23)19(26-18)20(28)16-5-4-8-24-14(16)3/h4-8,13,15,21,25H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyDJUWHEHZNYCILE-HNNXBMFYSA-N
XLogP3.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Cyclopropyl-[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-3-pyridinyl]methanone
CID 10763212
[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
(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
2'-(Cyclopropanecarboxamido)-5-methoxy-[3,4'-bipyridine]-6-carboxamide
CID 118732145
6-(5-methoxy-3-pyridinyl)-8-[4-[1-(3-oxobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one
CID 58093949
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
N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoropyridin-2-yl]-5-methoxy-3-methylpyridine-2-carboxamide
CID 71273903
N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 88602949
N-[6-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoropyridin-2-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 90372943
(3-ethoxy-6-methylpyridin-2-yl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 90442580

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The IUPAC name of [3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone (CID 58207559) is [3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The canonical SMILES for [3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone is Cc1ncccc1C(=O)c1nc(N2CCN[C@@H](CC(C)C)C2)ccc1OC(F)F.
What is the InChIKey of [3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The InChIKey is DJUWHEHZNYCILE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-13(2)11-15-12-27(10-9-25-15)18-7-6-17(29-21(22)23)19(26-18)20(28)16-5-4-8-24-14(16)3/h4-8,13,15,21,25H,9-12H2,1-3H3/t15-/m0/s1.
What are the key properties of [3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
[3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone has a molecular weight of 404.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 58207559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).