3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C30H38F2N8O — CID 130440049

IUPAC3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESC/N=C/C1CCC(n2nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c3c2CCN(C(=O)NC)C3)CC1
InChIInChI=1S/C30H38F2N8O/c1-33-15-19-6-8-22(9-7-19)40-26-10-12-38(30(41)34-2)18-25(26)29(36-40)39-11-4-5-20-13-23(21-16-35-37(3)17-21)24(28(31)32)14-27(20)39/h13-17,19,22,28H,4-12,18H2,1-3H3,(H,34,41)/b33-15+
InChIKeyOOKSAHVFBVMYLS-ROPCREHHSA-N
MW564.69 g/mol
LogP5.43
Rot. Bonds5

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 130440049) has the molecular formula C30H38F2N8O and a molecular weight of 564.69 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID130440049
Molecular FormulaC30H38F2N8O
Molecular Weight564.69 g/mol
Exact Mass564.31
IUPAC Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESC/N=C/C1CCC(n2nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c3c2CCN(C(=O)NC)C3)CC1
InChIInChI=1S/C30H38F2N8O/c1-33-15-19-6-8-22(9-7-19)40-26-10-12-38(30(41)34-2)18-25(26)29(36-40)39-11-4-5-20-13-23(21-16-35-37(3)17-21)24(28(31)32)14-27(20)39/h13-17,19,22,28H,4-12,18H2,1-3H3,(H,34,41)/b33-15+
InChIKeyOOKSAHVFBVMYLS-ROPCREHHSA-N
XLogP5.43
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 130440049) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is C/N=C/C1CCC(n2nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c3c2CCN(C(=O)NC)C3)CC1.
What is the InChIKey of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is OOKSAHVFBVMYLS-ROPCREHHSA-N. The full InChI is InChI=1S/C30H38F2N8O/c1-33-15-19-6-8-22(9-7-19)40-26-10-12-38(30(41)34-2)18-25(26)29(36-40)39-11-4-5-20-13-23(21-16-35-37(3)17-21)24(28(31)32)14-27(20)39/h13-17,19,22,28H,4-12,18H2,1-3H3,(H,34,41)/b33-15+.
What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[4-(methyliminomethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 130440049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).