2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile

C21H17F2N5O — CID 71532820

IUPAC2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile
SMILESCC(=O)N1CCc2c(c(-c3cc(C#N)ccn3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C21H17F2N5O/c1-13(29)27-7-5-20-17(12-27)21(19-8-14(10-24)4-6-25-19)26-28(20)11-15-2-3-16(22)9-18(15)23/h2-4,6,8-9H,5,7,11-12H2,1H3
InChIKeyIGVWNVFJKYGJEJ-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.05
Rot. Bonds3

About 2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile

2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile (PubChem CID 71532820) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile
PubChem CID71532820
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile
SMILESCC(=O)N1CCc2c(c(-c3cc(C#N)ccn3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C21H17F2N5O/c1-13(29)27-7-5-20-17(12-27)21(19-8-14(10-24)4-6-25-19)26-28(20)11-15-2-3-16(22)9-18(15)23/h2-4,6,8-9H,5,7,11-12H2,1H3
InChIKeyIGVWNVFJKYGJEJ-UHFFFAOYSA-N
XLogP3.05
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile (CID 71532820) is 2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile is CC(=O)N1CCc2c(c(-c3cc(C#N)ccn3)nn2Cc2ccc(F)cc2F)C1.
What is the InChIKey of 2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile?
The InChIKey is IGVWNVFJKYGJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-13(29)27-7-5-20-17(12-27)21(19-8-14(10-24)4-6-25-19)26-28(20)11-15-2-3-16(22)9-18(15)23/h2-4,6,8-9H,5,7,11-12H2,1H3.
What are the key properties of 2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile?
2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile has a molecular weight of 393.40 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyl-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 71532820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).