5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide

C23H22F2N4O2 — CID 91914456

IUPAC5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1n[nH]c2c1CN(C(=O)c1c(F)cccc1F)CC2
InChIInChI=1S/C23H22F2N4O2/c24-17-9-4-10-18(25)20(17)23(31)29-13-11-19-16(14-29)21(28-27-19)22(30)26-12-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10H,5,8,11-14H2,(H,26,30)(H,27,28)
InChIKeySMGKIHZNMLFTBM-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.25
Rot. Bonds6

About 5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide

5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 91914456) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID91914456
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1n[nH]c2c1CN(C(=O)c1c(F)cccc1F)CC2
InChIInChI=1S/C23H22F2N4O2/c24-17-9-4-10-18(25)20(17)23(31)29-13-11-19-16(14-29)21(28-27-19)22(30)26-12-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10H,5,8,11-14H2,(H,26,30)(H,27,28)
InChIKeySMGKIHZNMLFTBM-UHFFFAOYSA-N
XLogP3.25
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide with MolForge

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Related Compounds

Facinicline
CID 9970357
Kw-2449
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Tinlarebant
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(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645932
5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide
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US10022354, Example 183
CID 121279732
2-Phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 7694329
phenyl(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methanone
CID 17582198
Facinicline hydrochloride
CID 10380472
(3R)-3-amino-4-(2,5-difluorophenyl)-1-{3-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
CID 23645917
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645918
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645925

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide?
The IUPAC name of 5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide (CID 91914456) is 5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide?
The canonical SMILES for 5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide is O=C(NCCCc1ccccc1)c1n[nH]c2c1CN(C(=O)c1c(F)cccc1F)CC2.
What is the InChIKey of 5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide?
The InChIKey is SMGKIHZNMLFTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c24-17-9-4-10-18(25)20(17)23(31)29-13-11-19-16(14-29)21(28-27-19)22(30)26-12-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10H,5,8,11-14H2,(H,26,30)(H,27,28).
What are the key properties of 5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide?
5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 424.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorobenzoyl)-N-(3-phenylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 91914456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).