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

C29H36F2N8O — CID 121373186

IUPAC1-(4-cyanocyclohexyl)-3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(C5=CN(C)NC5)c(C(F)F)cc43)nn2C2CCC(C#N)CC2)C1
InChIInChI=1S/C29H36F2N8O/c1-33-29(40)37-11-9-25-24(17-37)28(35-39(25)21-7-5-18(14-32)6-8-21)38-10-3-4-19-12-22(20-15-34-36(2)16-20)23(27(30)31)13-26(19)38/h12-13,16,18,21,27,34H,3-11,15,17H2,1-2H3,(H,33,40)
InChIKeyYKIKHYVBFAJPSU-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.65
Rot. Bonds4

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

1-(4-cyanocyclohexyl)-3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 121373186) has the molecular formula C29H36F2N8O and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-(4-cyanocyclohexyl)-3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-(4-cyanocyclohexyl)-3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID121373186
Molecular FormulaC29H36F2N8O
Molecular Weight550.66 g/mol
Exact Mass550.30
IUPAC Name1-(4-cyanocyclohexyl)-3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(C5=CN(C)NC5)c(C(F)F)cc43)nn2C2CCC(C#N)CC2)C1
InChIInChI=1S/C29H36F2N8O/c1-33-29(40)37-11-9-25-24(17-37)28(35-39(25)21-7-5-18(14-32)6-8-21)38-10-3-4-19-12-22(20-15-34-36(2)16-20)23(27(30)31)13-26(19)38/h12-13,16,18,21,27,34H,3-11,15,17H2,1-2H3,(H,33,40)
InChIKeyYKIKHYVBFAJPSU-UHFFFAOYSA-N
XLogP4.65
TPSA92.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanocyclohexyl)-3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 1-(4-cyanocyclohexyl)-3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 121373186) is 1-(4-cyanocyclohexyl)-3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 1-(4-cyanocyclohexyl)-3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 1-(4-cyanocyclohexyl)-3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(C5=CN(C)NC5)c(C(F)F)cc43)nn2C2CCC(C#N)CC2)C1.
What is the InChIKey of 1-(4-cyanocyclohexyl)-3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is YKIKHYVBFAJPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N8O/c1-33-29(40)37-11-9-25-24(17-37)28(35-39(25)21-7-5-18(14-32)6-8-21)38-10-3-4-19-12-22(20-15-34-36(2)16-20)23(27(30)31)13-26(19)38/h12-13,16,18,21,27,34H,3-11,15,17H2,1-2H3,(H,33,40).
What are the key properties of 1-(4-cyanocyclohexyl)-3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
1-(4-cyanocyclohexyl)-3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanocyclohexyl)-3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 121373186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).