1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C28H39F2N7O — CID 176986100

IUPAC1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCC2C(C1)C(N1CCCc3cc(C4=CN(C)NC4)c(C(F)F)cc31)=NN2C1CCN(C)CC1
InChIInChI=1S/C28H39F2N7O/c1-18(38)35-12-8-25-24(17-35)28(32-37(25)21-6-10-33(2)11-7-21)36-9-4-5-19-13-22(20-15-31-34(3)16-20)23(27(29)30)14-26(19)36/h13-14,16,21,24-25,27,31H,4-12,15,17H2,1-3H3
InChIKeyITFQVMRXXWQLQP-UHFFFAOYSA-N
MW527.66 g/mol
LogP3.13
Rot. Bonds3

About 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 176986100) has the molecular formula C28H39F2N7O and a molecular weight of 527.66 g/mol. Its IUPAC name is 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID176986100
Molecular FormulaC28H39F2N7O
Molecular Weight527.66 g/mol
Exact Mass527.32
IUPAC Name1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCC2C(C1)C(N1CCCc3cc(C4=CN(C)NC4)c(C(F)F)cc31)=NN2C1CCN(C)CC1
InChIInChI=1S/C28H39F2N7O/c1-18(38)35-12-8-25-24(17-35)28(32-37(25)21-6-10-33(2)11-7-21)36-9-4-5-19-13-22(20-15-31-34(3)16-20)23(27(29)30)14-26(19)36/h13-14,16,21,24-25,27,31H,4-12,15,17H2,1-3H3
InChIKeyITFQVMRXXWQLQP-UHFFFAOYSA-N
XLogP3.13
TPSA57.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
CID 162574374
3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 176984520
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
6-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3,5,5-tetramethylpiperidin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
CID 177132247
4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 177190851
2-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]oxypiperidin-1-yl]pyrimidine-5-carboxylic acid
CID 176983838
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(4-piperazin-1-ylcyclohexyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176983445
acetylene;1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 145091866
1-[1-[1-(2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 177123471
1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 171417364
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4R)-oxepan-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372979
3-(azetidin-3-ylamino)-4-[6-(difluoromethyl)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-2,5-dihydropyrrole-1-carboxamide
CID 162617974

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 176986100) is 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCC2C(C1)C(N1CCCc3cc(C4=CN(C)NC4)c(C(F)F)cc31)=NN2C1CCN(C)CC1.
What is the InChIKey of 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is ITFQVMRXXWQLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N7O/c1-18(38)35-12-8-25-24(17-35)28(32-37(25)21-6-10-33(2)11-7-21)36-9-4-5-19-13-22(20-15-31-34(3)16-20)23(27(29)30)14-26(19)36/h13-14,16,21,24-25,27,31H,4-12,15,17H2,1-3H3.
What are the key properties of 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 527.66 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-methylpiperidin-4-yl)-4,6,7,7a-tetrahydro-3aH-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 176986100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).