1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone

C27H33F2N7O — CID 121373048

IUPAC1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c3c2CCNC3)CC1
InChIInChI=1S/C27H33F2N7O/c1-17(37)34-10-6-20(7-11-34)36-24-5-8-30-15-23(24)27(32-36)35-9-3-4-18-12-21(19-14-31-33(2)16-19)22(26(28)29)13-25(18)35/h12-14,16,20,26,30H,3-11,15H2,1-2H3
InChIKeyDSCUUBJQUCTWBN-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.13
Rot. Bonds4

About 1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone

1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone (PubChem CID 121373048) has the molecular formula C27H33F2N7O and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone
PubChem CID121373048
Molecular FormulaC27H33F2N7O
Molecular Weight509.61 g/mol
Exact Mass509.27
IUPAC Name1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c3c2CCNC3)CC1
InChIInChI=1S/C27H33F2N7O/c1-17(37)34-10-6-20(7-11-34)36-24-5-8-30-15-23(24)27(32-36)35-9-3-4-18-12-21(19-14-31-33(2)16-19)22(26(28)29)13-25(18)35/h12-14,16,20,26,30H,3-11,15H2,1-2H3
InChIKeyDSCUUBJQUCTWBN-UHFFFAOYSA-N
XLogP4.13
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

Gne-781
CID 132275066
Gne-049
CID 121373418
CID 121372947
CID 121372947
CID 121373316
CID 121373316
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[6-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]hexanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 154690316
3-[5-[[4-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 168271498
3-[4-[2-[1-[2-[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]piperidin-1-yl]ethyl]piperidin-4-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 168295595
1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
CID 132451787
3-[5-[2-[1-[2-[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]piperidin-1-yl]ethyl]piperidin-4-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 168290057
CID 121365519
CID 121365519
CID 121372830
CID 121372830
1-[3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372914

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone (CID 121373048) is 1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c3c2CCNC3)CC1.
What is the InChIKey of 1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is DSCUUBJQUCTWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O/c1-17(37)34-10-6-20(7-11-34)36-24-5-8-30-15-23(24)27(32-36)35-9-3-4-18-12-21(19-14-31-33(2)16-19)22(26(28)29)13-25(18)35/h12-14,16,20,26,30H,3-11,15H2,1-2H3.
What are the key properties of 1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone?
1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 509.61 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 121373048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).