5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine

C21H26F2N6 — CID 139398522

IUPAC5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine
SMILES[H]/N=C(\C1=C(N)CCN(C)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C21H26F2N6/c1-27-7-5-18(24)17(12-27)21(25)29-6-3-4-13-8-15(14-10-26-28(2)11-14)16(20(22)23)9-19(13)29/h8-11,20,25H,3-7,12,24H2,1-2H3/b25-21+
InChIKeyKYIRKLFLALJRRU-NJNXFGOHSA-N
MW400.48 g/mol
LogP3.30
Rot. Bonds3

About 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine

5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 139398522) has the molecular formula C21H26F2N6 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine
PubChem CID139398522
Molecular FormulaC21H26F2N6
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine
SMILES[H]/N=C(\C1=C(N)CCN(C)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C21H26F2N6/c1-27-7-5-18(24)17(12-27)21(25)29-6-3-4-13-8-15(14-10-26-28(2)11-14)16(20(22)23)9-19(13)29/h8-11,20,25H,3-7,12,24H2,1-2H3/b25-21+
InChIKeyKYIRKLFLALJRRU-NJNXFGOHSA-N
XLogP3.30
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine (CID 139398522) is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine is [H]/N=C(\C1=C(N)CCN(C)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is KYIRKLFLALJRRU-NJNXFGOHSA-N. The full InChI is InChI=1S/C21H26F2N6/c1-27-7-5-18(24)17(12-27)21(25)29-6-3-4-13-8-15(14-10-26-28(2)11-14)16(20(22)23)9-19(13)29/h8-11,20,25H,3-7,12,24H2,1-2H3/b25-21+.
What are the key properties of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine?
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 400.48 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 139398522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).