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

C28H32ClF2N5O2 — CID 139398919

IUPAC1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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(-c3cncc(Cl)c3)c(C(F)F)cc21
InChIInChI=1S/C28H32ClF2N5O2/c1-17(37)35-8-4-25(34-21-5-9-38-10-6-21)24(16-35)28(32)36-7-2-3-18-12-22(19-11-20(29)15-33-14-19)23(27(30)31)13-26(18)36/h11-15,21,27,32,34H,2-10,16H2,1H3/b32-28+
InChIKeySECMIWATYAEBJM-VEWQFJOQSA-N
MW544.05 g/mol
LogP5.34
Rot. Bonds5

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

1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 139398919) has the molecular formula C28H32ClF2N5O2 and a molecular weight of 544.05 g/mol. Its IUPAC name is 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID139398919
Molecular FormulaC28H32ClF2N5O2
Molecular Weight544.05 g/mol
Exact Mass543.22
IUPAC Name1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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(-c3cncc(Cl)c3)c(C(F)F)cc21
InChIInChI=1S/C28H32ClF2N5O2/c1-17(37)35-8-4-25(34-21-5-9-38-10-6-21)24(16-35)28(32)36-7-2-3-18-12-22(19-11-20(29)15-33-14-19)23(27(30)31)13-26(18)36/h11-15,21,27,32,34H,2-10,16H2,1H3/b32-28+
InChIKeySECMIWATYAEBJM-VEWQFJOQSA-N
XLogP5.34
TPSA81.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.05
LogP ≤ 55.34
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'}

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Related Compounds

1-[5-[6-(3-chloropyridin-4-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398921
1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398926
1-[5-[7-(difluoromethyl)-6-[6-(dimethylamino)pyridin-3-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145090319
N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide
CID 145090843
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
1-[5-[7-(difluoromethyl)-6-[6-(methylamino)pyridin-3-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145105824
5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 147854849
1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 176983122
1-[5-[7-(difluoromethyl)-6-(6-propan-2-yl-3-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 178986031
5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine
CID 145090913
4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile
CID 147161998
N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide
CID 162615633

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 139398919) is 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-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(-c3cncc(Cl)c3)c(C(F)F)cc21.
What is the InChIKey of 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is SECMIWATYAEBJM-VEWQFJOQSA-N. The full InChI is InChI=1S/C28H32ClF2N5O2/c1-17(37)35-8-4-25(34-21-5-9-38-10-6-21)24(16-35)28(32)36-7-2-3-18-12-22(19-11-20(29)15-33-14-19)23(27(30)31)13-26(18)36/h11-15,21,27,32,34H,2-10,16H2,1H3/b32-28+.
What are the key properties of 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 544.05 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(5-chloro-3-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 139398919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).