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

C26H24F2N4O2 — CID 71533494

IUPAC3-[1-[(2,4-difluorophenyl)methyl]-5-(oxane-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)C2CCOCC2)CC3)c1
InChIInChI=1S/C26H24F2N4O2/c27-21-5-4-20(23(28)13-21)15-32-24-6-9-31(26(33)18-7-10-34-11-8-18)16-22(24)25(30-32)19-3-1-2-17(12-19)14-29/h1-5,12-13,18H,6-11,15-16H2
InChIKeyOVUKFVXXRCKWAK-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.06
Rot. Bonds4

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

3-[1-[(2,4-difluorophenyl)methyl]-5-(oxane-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 71533494) has the molecular formula C26H24F2N4O2 and a molecular weight of 462.50 g/mol. Its IUPAC name is 3-[1-[(2,4-difluorophenyl)methyl]-5-(oxane-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(2,4-difluorophenyl)methyl]-5-(oxane-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
PubChem CID71533494
Molecular FormulaC26H24F2N4O2
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name3-[1-[(2,4-difluorophenyl)methyl]-5-(oxane-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)C2CCOCC2)CC3)c1
InChIInChI=1S/C26H24F2N4O2/c27-21-5-4-20(23(28)13-21)15-32-24-6-9-31(26(33)18-7-10-34-11-8-18)16-22(24)25(30-32)19-3-1-2-17(12-19)14-29/h1-5,12-13,18H,6-11,15-16H2
InChIKeyOVUKFVXXRCKWAK-UHFFFAOYSA-N
XLogP4.06
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.06
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-(oxane-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-5-(oxane-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 71533494) is 3-[1-[(2,4-difluorophenyl)methyl]-5-(oxane-4-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-(oxane-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[(2,4-difluorophenyl)methyl]-5-(oxane-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)C2CCOCC2)CC3)c1.
What is the InChIKey of 3-[1-[(2,4-difluorophenyl)methyl]-5-(oxane-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The InChIKey is OVUKFVXXRCKWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O2/c27-21-5-4-20(23(28)13-21)15-32-24-6-9-31(26(33)18-7-10-34-11-8-18)16-22(24)25(30-32)19-3-1-2-17(12-19)14-29/h1-5,12-13,18H,6-11,15-16H2.
What are the key properties of 3-[1-[(2,4-difluorophenyl)methyl]-5-(oxane-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
3-[1-[(2,4-difluorophenyl)methyl]-5-(oxane-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 462.50 g/mol, XLogP of 4.06, 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-(oxane-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 71533494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).