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

C29H35F2N5O3 — CID 139398227

IUPAC1-[5-[7-(difluoromethyl)-6-(2-methoxy-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(OC)c3)c(C(F)F)cc21
InChIInChI=1S/C29H35F2N5O3/c1-18(37)35-11-6-25(34-21-7-12-39-13-8-21)24(17-35)29(32)36-10-3-4-20-14-22(23(28(30)31)16-26(20)36)19-5-9-33-27(15-19)38-2/h5,9,14-16,21,28,32,34H,3-4,6-8,10-13,17H2,1-2H3/b32-29+
InChIKeyLZPKSWBVKFVZCQ-UUDCSCGESA-N
MW539.63 g/mol
LogP4.70
Rot. Bonds6

About 1-[5-[7-(difluoromethyl)-6-(2-methoxy-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-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 139398227) has the molecular formula C29H35F2N5O3 and a molecular weight of 539.63 g/mol. Its IUPAC name is 1-[5-[7-(difluoromethyl)-6-(2-methoxy-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-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID139398227
Molecular FormulaC29H35F2N5O3
Molecular Weight539.63 g/mol
Exact Mass539.27
IUPAC Name1-[5-[7-(difluoromethyl)-6-(2-methoxy-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(OC)c3)c(C(F)F)cc21
InChIInChI=1S/C29H35F2N5O3/c1-18(37)35-11-6-25(34-21-7-12-39-13-8-21)24(17-35)29(32)36-10-3-4-20-14-22(23(28(30)31)16-26(20)36)19-5-9-33-27(15-19)38-2/h5,9,14-16,21,28,32,34H,3-4,6-8,10-13,17H2,1-2H3/b32-29+
InChIKeyLZPKSWBVKFVZCQ-UUDCSCGESA-N
XLogP4.70
TPSA90.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3-[7-(difluoromethyl)-6-(2-methoxypyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121373338
N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373741
7-(difluoromethyl)-6-(2-methoxypyridin-4-yl)-1-propan-2-yl-3,4-dihydro-2H-quinoline
CID 121382711
7-(difluoromethyl)-6-(2-methoxypyridin-4-yl)-1-methyl-3,4-dihydro-2H-quinoline
CID 121385834
7-(difluoromethyl)-1-ethyl-6-(2-methoxypyridin-4-yl)-3,4-dihydro-2H-quinoline
CID 130440150
5-[N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxypyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 132155510
2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)pyridin-3-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 137301833
7-(difluoromethyl)-1-hexan-3-yl-6-(2-methoxypyridin-4-yl)-3,4-dihydro-2H-quinoline
CID 145090364
1-[5-[7-(difluoromethyl)-6-(2-methylpyridin-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091374
5-Amino-4-[2-amino-4-fluoro-5-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one
CID 146530586
5-Amino-4-[2-amino-4-fluoro-5-[6-[3-(4-fluoropiperidin-1-yl)propoxy]-3-pyridinyl]phenyl]-1-methyl-3-(oxan-4-yl)imidazol-2-one
CID 146530594
N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 149572887

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(difluoromethyl)-6-(2-methoxy-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-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 139398227) is 1-[5-[7-(difluoromethyl)-6-(2-methoxy-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-methoxy-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-methoxy-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(OC)c3)c(C(F)F)cc21.
What is the InChIKey of 1-[5-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is LZPKSWBVKFVZCQ-UUDCSCGESA-N. The full InChI is InChI=1S/C29H35F2N5O3/c1-18(37)35-11-6-25(34-21-7-12-39-13-8-21)24(17-35)29(32)36-10-3-4-20-14-22(23(28(30)31)16-26(20)36)19-5-9-33-27(15-19)38-2/h5,9,14-16,21,28,32,34H,3-4,6-8,10-13,17H2,1-2H3/b32-29+.
What are the key properties of 1-[5-[7-(difluoromethyl)-6-(2-methoxy-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-methoxy-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 539.63 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-(difluoromethyl)-6-(2-methoxy-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 139398227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).