5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C23H20Cl2FN7O2 — CID 154606887

IUPAC5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1cccnc1)N1CCC(n2nc(F)c3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1
InChIInChI=1S/C23H20Cl2FN7O2/c24-16-4-3-13(10-17(16)25)11-28-23-29-18-19(21(34)30-23)33(31-20(18)26)15-5-8-32(9-6-15)22(35)14-2-1-7-27-12-14/h1-4,7,10,12,15H,5-6,8-9,11H2,(H2,28,29,30,34)
InChIKeyNCORZUARFJKDBR-UHFFFAOYSA-N
MW516.36 g/mol
LogP4.05
Rot. Bonds5

About 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606887) has the molecular formula C23H20Cl2FN7O2 and a molecular weight of 516.36 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154606887
Molecular FormulaC23H20Cl2FN7O2
Molecular Weight516.36 g/mol
Exact Mass515.10
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1cccnc1)N1CCC(n2nc(F)c3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1
InChIInChI=1S/C23H20Cl2FN7O2/c24-16-4-3-13(10-17(16)25)11-28-23-29-18-19(21(34)30-23)33(31-20(18)26)15-5-8-32(9-6-15)22(35)14-2-1-7-27-12-14/h1-4,7,10,12,15H,5-6,8-9,11H2,(H2,28,29,30,34)
InChIKeyNCORZUARFJKDBR-UHFFFAOYSA-N
XLogP4.05
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 162520090
8-[4-[2-[4-[(4-Chlorophenyl)methyl]piperidin-1-Yl]ethyl]pyrazol-1-Yl]-3~{h}-Pyrido[3,4-D]pyrimidin-4-One
CID 135567112
5-[(3,4-dichlorophenyl)methyl]-4-oxo-1-piperidin-4-yl-N-pyridin-4-ylpyrazolo[4,3-c]pyridine-7-carboxamide
CID 137333984
(3,4-Dichlorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10646934
(3,4-Dichlorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10742699
2-[4-[4-(2-chloro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049573
2-[4-[4-(6-chloro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049575
US20230286958, Example 152
CID 162520175
US20230286958, Example 190
CID 162520361
US20230286958, Example 9
CID 168679521
US20230286958, Example 66
CID 168679540
US20230286958, Example 119
CID 168679564

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606887) is 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=C(c1cccnc1)N1CCC(n2nc(F)c3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NCORZUARFJKDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN7O2/c24-16-4-3-13(10-17(16)25)11-28-23-29-18-19(21(34)30-23)33(31-20(18)26)15-5-8-32(9-6-15)22(35)14-2-1-7-27-12-14/h1-4,7,10,12,15H,5-6,8-9,11H2,(H2,28,29,30,34).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 516.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylamino]-3-fluoro-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).