1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C27H32F2N6O2 — CID 121376937

IUPAC1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(C3Nc4ccc(-c5cnn(C)c5)cc4CC3CC(F)F)nn2[C@H]2CCOC2)C1
InChIInChI=1S/C27H32F2N6O2/c1-16(36)34-7-5-24-22(14-34)27(32-35(24)21-6-8-37-15-21)26-19(11-25(28)29)10-18-9-17(3-4-23(18)31-26)20-12-30-33(2)13-20/h3-4,9,12-13,19,21,25-26,31H,5-8,10-11,14-15H2,1-2H3/t19?,21-,26?/m0/s1
InChIKeyMVLULLVDHBTFCN-AHRWMNNESA-N
MW510.59 g/mol
LogP4.13
Rot. Bonds5

About 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121376937) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121376937
Molecular FormulaC27H32F2N6O2
Molecular Weight510.59 g/mol
Exact Mass510.26
IUPAC Name1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(C3Nc4ccc(-c5cnn(C)c5)cc4CC3CC(F)F)nn2[C@H]2CCOC2)C1
InChIInChI=1S/C27H32F2N6O2/c1-16(36)34-7-5-24-22(14-34)27(32-35(24)21-6-8-37-15-21)26-19(11-25(28)29)10-18-9-17(3-4-23(18)31-26)20-12-30-33(2)13-20/h3-4,9,12-13,19,21,25-26,31H,5-8,10-11,14-15H2,1-2H3/t19?,21-,26?/m0/s1
InChIKeyMVLULLVDHBTFCN-AHRWMNNESA-N
XLogP4.13
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

1-{3-[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 121372939
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
1-[3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-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 137646519
US9763922, Example 305
CID 121372893
US9763922, Example 306
CID 121373793
US9763922, Example 307
CID 121376897
US9763922, Example 56
CID 121383058
US9763922, Example 237
CID 121373357
US9763922, Example 236
CID 121373362
US11247989, Example 38
CID 132169161
US11247989, Example 39
CID 132169483
US11247989, Example 44
CID 132169504

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121376937) is 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(C3Nc4ccc(-c5cnn(C)c5)cc4CC3CC(F)F)nn2[C@H]2CCOC2)C1.
What is the InChIKey of 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is MVLULLVDHBTFCN-AHRWMNNESA-N. The full InChI is InChI=1S/C27H32F2N6O2/c1-16(36)34-7-5-24-22(14-34)27(32-35(24)21-6-8-37-15-21)26-19(11-25(28)29)10-18-9-17(3-4-23(18)31-26)20-12-30-33(2)13-20/h3-4,9,12-13,19,21,25-26,31H,5-8,10-11,14-15H2,1-2H3/t19?,21-,26?/m0/s1.
What are the key properties of 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 510.59 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121376937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).