1-[3-[(3S)-3-(2,2-difluoroethyl)-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

C27H32F2N6O2 — CID 121373534

IUPAC1-[3-[(3S)-3-(2,2-difluoroethyl)-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
SMILESCC(=O)N1CCc2c(c(N3C[C@H](CC(F)F)Cc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
InChIInChI=1S/C27H32F2N6O2/c1-17(36)33-7-5-25-23(15-33)27(31-35(25)22-6-8-37-16-22)34-13-18(10-26(28)29)9-20-11-19(3-4-24(20)34)21-12-30-32(2)14-21/h3-4,11-12,14,18,22,26H,5-10,13,15-16H2,1-2H3/t18-,22-/m0/s1
InChIKeyQKRSXJOGSHKGET-AVRDEDQJSA-N
MW510.59 g/mol
LogP4.12
Rot. Bonds5

About 1-[3-[(3S)-3-(2,2-difluoroethyl)-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

1-[3-[(3S)-3-(2,2-difluoroethyl)-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 (PubChem CID 121373534) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-[3-[(3S)-3-(2,2-difluoroethyl)-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.

Molecular Properties

Compound Name1-[3-[(3S)-3-(2,2-difluoroethyl)-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
PubChem CID121373534
Molecular FormulaC27H32F2N6O2
Molecular Weight510.59 g/mol
Exact Mass510.26
IUPAC Name1-[3-[(3S)-3-(2,2-difluoroethyl)-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
SMILESCC(=O)N1CCc2c(c(N3C[C@H](CC(F)F)Cc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
InChIInChI=1S/C27H32F2N6O2/c1-17(36)33-7-5-25-23(15-33)27(31-35(25)22-6-8-37-16-22)34-13-18(10-26(28)29)9-20-11-19(3-4-24(20)34)21-12-30-32(2)14-21/h3-4,11-12,14,18,22,26H,5-10,13,15-16H2,1-2H3/t18-,22-/m0/s1
InChIKeyQKRSXJOGSHKGET-AVRDEDQJSA-N
XLogP4.12
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[(3S)-3-(2,2-difluoroethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-3-(2,2-difluoroethyl)-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?
The IUPAC name of 1-[3-[(3S)-3-(2,2-difluoroethyl)-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 121373534) is 1-[3-[(3S)-3-(2,2-difluoroethyl)-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.
What is the SMILES notation for 1-[3-[(3S)-3-(2,2-difluoroethyl)-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?
The canonical SMILES for 1-[3-[(3S)-3-(2,2-difluoroethyl)-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 is CC(=O)N1CCc2c(c(N3C[C@H](CC(F)F)Cc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1.
What is the InChIKey of 1-[3-[(3S)-3-(2,2-difluoroethyl)-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?
The InChIKey is QKRSXJOGSHKGET-AVRDEDQJSA-N. The full InChI is InChI=1S/C27H32F2N6O2/c1-17(36)33-7-5-25-23(15-33)27(31-35(25)22-6-8-37-16-22)34-13-18(10-26(28)29)9-20-11-19(3-4-24(20)34)21-12-30-32(2)14-21/h3-4,11-12,14,18,22,26H,5-10,13,15-16H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of 1-[3-[(3S)-3-(2,2-difluoroethyl)-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?
1-[3-[(3S)-3-(2,2-difluoroethyl)-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 has a molecular weight of 510.59 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S)-3-(2,2-difluoroethyl)-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 is sourced from PubChem (CID 121373534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).