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

C26H18F3N5O — CID 71532762

IUPAC3-[1-[(2,4-difluorophenyl)methyl]-5-(3-fluoropyridine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)c2ccncc2F)CC3)c1
InChIInChI=1S/C26H18F3N5O/c27-19-5-4-18(22(28)11-19)14-34-24-7-9-33(26(35)20-6-8-31-13-23(20)29)15-21(24)25(32-34)17-3-1-2-16(10-17)12-30/h1-6,8,10-11,13H,7,9,14-15H2
InChIKeySKYRWFNZVJWJSM-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.48
Rot. Bonds4

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

3-[1-[(2,4-difluorophenyl)methyl]-5-(3-fluoropyridine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 71532762) has the molecular formula C26H18F3N5O and a molecular weight of 473.46 g/mol. Its IUPAC name is 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-fluoropyridine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(2,4-difluorophenyl)methyl]-5-(3-fluoropyridine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
PubChem CID71532762
Molecular FormulaC26H18F3N5O
Molecular Weight473.46 g/mol
Exact Mass473.15
IUPAC Name3-[1-[(2,4-difluorophenyl)methyl]-5-(3-fluoropyridine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)c2ccncc2F)CC3)c1
InChIInChI=1S/C26H18F3N5O/c27-19-5-4-18(22(28)11-19)14-34-24-7-9-33(26(35)20-6-8-31-13-23(20)29)15-21(24)25(32-34)17-3-1-2-16(10-17)12-30/h1-6,8,10-11,13H,7,9,14-15H2
InChIKeySKYRWFNZVJWJSM-UHFFFAOYSA-N
XLogP4.48
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.48
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-(3-fluoropyridine-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-(3-fluoropyridine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 71532762) is 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-fluoropyridine-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-(3-fluoropyridine-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-(3-fluoropyridine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)c2ccncc2F)CC3)c1.
What is the InChIKey of 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-fluoropyridine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
The InChIKey is SKYRWFNZVJWJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O/c27-19-5-4-18(22(28)11-19)14-34-24-7-9-33(26(35)20-6-8-31-13-23(20)29)15-21(24)25(32-34)17-3-1-2-16(10-17)12-30/h1-6,8,10-11,13H,7,9,14-15H2.
What are the key properties of 3-[1-[(2,4-difluorophenyl)methyl]-5-(3-fluoropyridine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?
3-[1-[(2,4-difluorophenyl)methyl]-5-(3-fluoropyridine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 473.46 g/mol, XLogP of 4.48, 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-(3-fluoropyridine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 71532762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).