2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile

C28H31N7O2 — CID 145105753

IUPAC2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile
SMILESCC(=O)N1CCc2c(c(N3c4ccc(-c5cnn(C)c5)cc4CC3CC#N)nn2C2CC23CCOC3)C1
InChIInChI=1S/C28H31N7O2/c1-18(36)33-9-6-25-23(16-33)27(31-35(25)26-13-28(26)7-10-37-17-28)34-22(5-8-29)12-20-11-19(3-4-24(20)34)21-14-30-32(2)15-21/h3-4,11,14-15,22,26H,5-7,9-10,12-13,16-17H2,1-2H3
InChIKeyBPAPCWXZLGNUAU-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.52
Rot. Bonds4

About 2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile

2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile (PubChem CID 145105753) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile
PubChem CID145105753
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile
SMILESCC(=O)N1CCc2c(c(N3c4ccc(-c5cnn(C)c5)cc4CC3CC#N)nn2C2CC23CCOC3)C1
InChIInChI=1S/C28H31N7O2/c1-18(36)33-9-6-25-23(16-33)27(31-35(25)26-13-28(26)7-10-37-17-28)34-22(5-8-29)12-20-11-19(3-4-24(20)34)21-14-30-32(2)15-21/h3-4,11,14-15,22,26H,5-7,9-10,12-13,16-17H2,1-2H3
InChIKeyBPAPCWXZLGNUAU-UHFFFAOYSA-N
XLogP3.52
TPSA92.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile?
The IUPAC name of 2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile (CID 145105753) is 2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile is CC(=O)N1CCc2c(c(N3c4ccc(-c5cnn(C)c5)cc4CC3CC#N)nn2C2CC23CCOC3)C1.
What is the InChIKey of 2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile?
The InChIKey is BPAPCWXZLGNUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-18(36)33-9-6-25-23(16-33)27(31-35(25)26-13-28(26)7-10-37-17-28)34-22(5-8-29)12-20-11-19(3-4-24(20)34)21-14-30-32(2)15-21/h3-4,11,14-15,22,26H,5-7,9-10,12-13,16-17H2,1-2H3.
What are the key properties of 2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile?
2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile has a molecular weight of 497.60 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-acetyl-1-(5-oxaspiro[2.4]heptan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-2-yl]acetonitrile is sourced from PubChem (CID 145105753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).