5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

C27H32F2N8O — CID 139398939

IUPAC5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(Nc2ccncc2)CCN(C(N)=O)C1)N1CCCc2cc(C3C=NN(C)CC3)c(C(F)F)cc21
InChIInChI=1S/C27H32F2N8O/c1-35-11-6-18(15-33-35)20-13-17-3-2-10-37(24(17)14-21(20)25(28)29)26(30)22-16-36(27(31)38)12-7-23(22)34-19-4-8-32-9-5-19/h4-5,8-9,13-15,18,25,30H,2-3,6-7,10-12,16H2,1H3,(H2,31,38)(H,32,34)/b30-26+
InChIKeyIWJMHOMURJIOML-URGPHPNLSA-N
MW522.60 g/mol
LogP4.30
Rot. Bonds5

About 5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 139398939) has the molecular formula C27H32F2N8O and a molecular weight of 522.60 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID139398939
Molecular FormulaC27H32F2N8O
Molecular Weight522.60 g/mol
Exact Mass522.27
IUPAC Name5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(Nc2ccncc2)CCN(C(N)=O)C1)N1CCCc2cc(C3C=NN(C)CC3)c(C(F)F)cc21
InChIInChI=1S/C27H32F2N8O/c1-35-11-6-18(15-33-35)20-13-17-3-2-10-37(24(17)14-21(20)25(28)29)26(30)22-16-36(27(31)38)12-7-23(22)34-19-4-8-32-9-5-19/h4-5,8-9,13-15,18,25,30H,2-3,6-7,10-12,16H2,1H3,(H2,31,38)(H,32,34)/b30-26+
InChIKeyIWJMHOMURJIOML-URGPHPNLSA-N
XLogP4.30
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.30
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 139398939) is 5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(Nc2ccncc2)CCN(C(N)=O)C1)N1CCCc2cc(C3C=NN(C)CC3)c(C(F)F)cc21.
What is the InChIKey of 5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is IWJMHOMURJIOML-URGPHPNLSA-N. The full InChI is InChI=1S/C27H32F2N8O/c1-35-11-6-18(15-33-35)20-13-17-3-2-10-37(24(17)14-21(20)25(28)29)26(30)22-16-36(27(31)38)12-7-23(22)34-19-4-8-32-9-5-19/h4-5,8-9,13-15,18,25,30H,2-3,6-7,10-12,16H2,1H3,(H2,31,38)(H,32,34)/b30-26+.
What are the key properties of 5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-6-(2-methyl-4,5-dihydro-3H-pyridazin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyridin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 139398939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).