1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C29H35F2N5O2 — CID 145091374

IUPAC1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccnc(C)c3)c(C(F)F)cc21
InChIInChI=1S/C29H35F2N5O2/c1-18-14-20(5-9-33-18)23-15-21-4-3-10-36(27(21)16-24(23)28(30)31)29(32)25-17-35(19(2)37)11-6-26(25)34-22-7-12-38-13-8-22/h5,9,14-16,22,28,32,34H,3-4,6-8,10-13,17H2,1-2H3/b32-29+
InChIKeyJJTNMHDELNINGX-UUDCSCGESA-N
MW523.63 g/mol
LogP5.00
Rot. Bonds5

About 1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 145091374) has the molecular formula C29H35F2N5O2 and a molecular weight of 523.63 g/mol. Its IUPAC name is 1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID145091374
Molecular FormulaC29H35F2N5O2
Molecular Weight523.63 g/mol
Exact Mass523.28
IUPAC Name1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccnc(C)c3)c(C(F)F)cc21
InChIInChI=1S/C29H35F2N5O2/c1-18-14-20(5-9-33-18)23-15-21-4-3-10-36(27(21)16-24(23)28(30)31)29(32)25-17-35(19(2)37)11-6-26(25)34-22-7-12-38-13-8-22/h5,9,14-16,22,28,32,34H,3-4,6-8,10-13,17H2,1-2H3/b32-29+
InChIKeyJJTNMHDELNINGX-UUDCSCGESA-N
XLogP5.00
TPSA81.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52932797
N-[(4S)-1-(oxan-4-yl)-4-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 57813988
1-[(2S,4R)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 67208036
1-[2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 67208038
N-[(4S)-1-(oxan-4-yl)-4-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 68189986
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)pyridin-3-yl]benzamide
CID 118255930
3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one
CID 126487234
3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134517180
4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one
CID 134517181
1-[5-[7-(difluoromethyl)-6-(2-methoxypyridin-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398227
5-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 139398327
5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
CID 139398680

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 145091374) is 1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccnc(C)c3)c(C(F)F)cc21.
What is the InChIKey of 1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is JJTNMHDELNINGX-UUDCSCGESA-N. The full InChI is InChI=1S/C29H35F2N5O2/c1-18-14-20(5-9-33-18)23-15-21-4-3-10-36(27(21)16-24(23)28(30)31)29(32)25-17-35(19(2)37)11-6-26(25)34-22-7-12-38-13-8-22/h5,9,14-16,22,28,32,34H,3-4,6-8,10-13,17H2,1-2H3/b32-29+.
What are the key properties of 1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 523.63 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-(difluoromethyl)-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 145091374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).