2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile

C25H27N7O2 — CID 121373574

IUPAC2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile
SMILESCC(=O)N1CCc2c(c(N3C[C@@H](CC#N)c4cc(-c5cnn(C)c5)ccc43)nn2C2COC2)C1
InChIInChI=1S/C25H27N7O2/c1-16(33)30-8-6-24-22(13-30)25(28-32(24)20-14-34-15-20)31-12-18(5-7-26)21-9-17(3-4-23(21)31)19-10-27-29(2)11-19/h3-4,9-11,18,20H,5-6,8,12-15H2,1-2H3/t18-/m1/s1
InChIKeyLFQKCTUIGNOSFV-GOSISDBHSA-N
MW457.54 g/mol
LogP2.91
Rot. Bonds4

About 2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile

2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile (PubChem CID 121373574) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile
PubChem CID121373574
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile
SMILESCC(=O)N1CCc2c(c(N3C[C@@H](CC#N)c4cc(-c5cnn(C)c5)ccc43)nn2C2COC2)C1
InChIInChI=1S/C25H27N7O2/c1-16(33)30-8-6-24-22(13-30)25(28-32(24)20-14-34-15-20)31-12-18(5-7-26)21-9-17(3-4-23(21)31)19-10-27-29(2)11-19/h3-4,9-11,18,20H,5-6,8,12-15H2,1-2H3/t18-/m1/s1
InChIKeyLFQKCTUIGNOSFV-GOSISDBHSA-N
XLogP2.91
TPSA92.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile?
The IUPAC name of 2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile (CID 121373574) is 2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile is CC(=O)N1CCc2c(c(N3C[C@@H](CC#N)c4cc(-c5cnn(C)c5)ccc43)nn2C2COC2)C1.
What is the InChIKey of 2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile?
The InChIKey is LFQKCTUIGNOSFV-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-16(33)30-8-6-24-22(13-30)25(28-32(24)20-14-34-15-20)31-12-18(5-7-26)21-9-17(3-4-23(21)31)19-10-27-29(2)11-19/h3-4,9-11,18,20H,5-6,8,12-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile?
2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile has a molecular weight of 457.54 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-acetyl-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-3-yl]acetonitrile is sourced from PubChem (CID 121373574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).