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

C22H25F2N7O — CID 121372977

IUPAC3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2[nH]nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C22H25F2N7O/c1-25-22(32)30-7-5-18-17(12-30)21(28-27-18)31-6-3-4-13-8-15(14-10-26-29(2)11-14)16(20(23)24)9-19(13)31/h8-11,20H,3-7,12H2,1-2H3,(H,25,32)(H,27,28)
InChIKeyJJBLMXQWAFPTRU-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.53
Rot. Bonds3

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

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 121372977) has the molecular formula C22H25F2N7O and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,4,6,7-tetrahydropyrazolo[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-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID121372977
Molecular FormulaC22H25F2N7O
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2[nH]nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C22H25F2N7O/c1-25-22(32)30-7-5-18-17(12-30)21(28-27-18)31-6-3-4-13-8-15(14-10-26-29(2)11-14)16(20(23)24)9-19(13)31/h8-11,20H,3-7,12H2,1-2H3,(H,25,32)(H,27,28)
InChIKeyJJBLMXQWAFPTRU-UHFFFAOYSA-N
XLogP3.53
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1,4,6,7-tetrahydropyrazolo[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-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (CID 121372977) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,4,6,7-tetrahydropyrazolo[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-1,4,6,7-tetrahydropyrazolo[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-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2[nH]nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.
What is the InChIKey of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is JJBLMXQWAFPTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O/c1-25-22(32)30-7-5-18-17(12-30)21(28-27-18)31-6-3-4-13-8-15(14-10-26-29(2)11-14)16(20(23)24)9-19(13)31/h8-11,20H,3-7,12H2,1-2H3,(H,25,32)(H,27,28).
What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 121372977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).