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

C26H19F2N5O — CID 71533621

IUPAC3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)c2ccccn2)CC3)c1
InChIInChI=1S/C26H19F2N5O/c27-20-8-7-19(22(28)13-20)15-33-24-9-11-32(26(34)23-6-1-2-10-30-23)16-21(24)25(31-33)18-5-3-4-17(12-18)14-29/h1-8,10,12-13H,9,11,15-16H2
InChIKeyYCWFDGKXOJUWRW-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.34
Rot. Bonds4

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

3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 71533621) has the molecular formula C26H19F2N5O and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
PubChem CID71533621
Molecular FormulaC26H19F2N5O
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC Name3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)c2ccccn2)CC3)c1
InChIInChI=1S/C26H19F2N5O/c27-20-8-7-19(22(28)13-20)15-33-24-9-11-32(26(34)23-6-1-2-10-30-23)16-21(24)25(31-33)18-5-3-4-17(12-18)14-29/h1-8,10,12-13H,9,11,15-16H2
InChIKeyYCWFDGKXOJUWRW-UHFFFAOYSA-N
XLogP4.34
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 71533621) is 3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)c2ccccn2)CC3)c1.
What is the InChIKey of 3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The InChIKey is YCWFDGKXOJUWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O/c27-20-8-7-19(22(28)13-20)15-33-24-9-11-32(26(34)23-6-1-2-10-30-23)16-21(24)25(31-33)18-5-3-4-17(12-18)14-29/h1-8,10,12-13H,9,11,15-16H2.
What are the key properties of 3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 455.47 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 71533621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).