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

C27H30F2N8O — CID 121432421

IUPAC3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-pyridin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCC2=C(C1)C(N1CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)NN2c1ccncc1
InChIInChI=1S/C27H30F2N8O/c1-30-27(38)35-11-7-23-22(16-35)26(33-37(23)19-5-8-31-9-6-19)36-10-3-4-17-12-20(18-14-32-34(2)15-18)21(25(28)29)13-24(17)36/h5-6,8-9,12-15,25-26,33H,3-4,7,10-11,16H2,1-2H3,(H,30,38)
InChIKeyKDKQAMVKIZOPQT-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.82
Rot. Bonds4

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-pyridin-4-yl-3,4,6,7-tetrahydro-2H-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-pyridin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 121432421) has the molecular formula C27H30F2N8O and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-pyridin-4-yl-3,4,6,7-tetrahydro-2H-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-pyridin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID121432421
Molecular FormulaC27H30F2N8O
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-pyridin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCC2=C(C1)C(N1CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)NN2c1ccncc1
InChIInChI=1S/C27H30F2N8O/c1-30-27(38)35-11-7-23-22(16-35)26(33-37(23)19-5-8-31-9-6-19)36-10-3-4-17-12-20(18-14-32-34(2)15-18)21(25(28)29)13-24(17)36/h5-6,8-9,12-15,25-26,33H,3-4,7,10-11,16H2,1-2H3,(H,30,38)
InChIKeyKDKQAMVKIZOPQT-UHFFFAOYSA-N
XLogP3.82
TPSA81.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.82
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 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-pyridin-4-yl-3,4,6,7-tetrahydro-2H-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-pyridin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 121432421) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-pyridin-4-yl-3,4,6,7-tetrahydro-2H-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-pyridin-4-yl-3,4,6,7-tetrahydro-2H-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-pyridin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCC2=C(C1)C(N1CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)NN2c1ccncc1.
What is the InChIKey of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-pyridin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is KDKQAMVKIZOPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O/c1-30-27(38)35-11-7-23-22(16-35)26(33-37(23)19-5-8-31-9-6-19)36-10-3-4-17-12-20(18-14-32-34(2)15-18)21(25(28)29)13-24(17)36/h5-6,8-9,12-15,25-26,33H,3-4,7,10-11,16H2,1-2H3,(H,30,38).
What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-pyridin-4-yl-3,4,6,7-tetrahydro-2H-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-pyridin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 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-pyridin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 121432421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).