6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride

C40H47Cl3F2N6O6 — CID 159589533

IUPAC6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride
SMILESCc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CCCCC(=O)O)C2.Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCNC2.Cl.O=C1CCCCC(=O)O1
InChIInChI=1S/C20H23ClFN3O3.C14H15ClFN3.C6H8O3.ClH/c1-13-16-8-9-24(19(26)4-2-3-5-20(27)28)12-18(16)25(23-13)11-14-6-7-15(21)10-17(14)22;1-9-12-4-5-17-7-14(12)19(18-9)8-10-2-3-11(15)6-13(10)16;7-5-3-1-2-4-6(8)9-5;/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,27,28);2-3,6,17H,4-5,7-8H2,1H3;1-4H2;1H
InChIKeyZHCYGHWXCBQHFP-UHFFFAOYSA-N
MW852.21 g/mol
LogP7.29
Rot. Bonds9

About 6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride

6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride (PubChem CID 159589533) has the molecular formula C40H47Cl3F2N6O6 and a molecular weight of 852.21 g/mol. Its IUPAC name is 6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride.

Molecular Properties

Compound Name6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride
PubChem CID159589533
Molecular FormulaC40H47Cl3F2N6O6
Molecular Weight852.21 g/mol
Exact Mass850.26
IUPAC Name6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride
SMILESCc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CCCCC(=O)O)C2.Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCNC2.Cl.O=C1CCCCC(=O)O1
InChIInChI=1S/C20H23ClFN3O3.C14H15ClFN3.C6H8O3.ClH/c1-13-16-8-9-24(19(26)4-2-3-5-20(27)28)12-18(16)25(23-13)11-14-6-7-15(21)10-17(14)22;1-9-12-4-5-17-7-14(12)19(18-9)8-10-2-3-11(15)6-13(10)16;7-5-3-1-2-4-6(8)9-5;/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,27,28);2-3,6,17H,4-5,7-8H2,1H3;1-4H2;1H
InChIKeyZHCYGHWXCBQHFP-UHFFFAOYSA-N
XLogP7.29
TPSA148.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.21
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride?
The IUPAC name of 6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride (CID 159589533) is 6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride.
What is the SMILES notation for 6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride?
The canonical SMILES for 6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride is Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CCCCC(=O)O)C2.Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCNC2.Cl.O=C1CCCCC(=O)O1.
What is the InChIKey of 6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride?
The InChIKey is ZHCYGHWXCBQHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3.C14H15ClFN3.C6H8O3.ClH/c1-13-16-8-9-24(19(26)4-2-3-5-20(27)28)12-18(16)25(23-13)11-14-6-7-15(21)10-17(14)22;1-9-12-4-5-17-7-14(12)19(18-9)8-10-2-3-11(15)6-13(10)16;7-5-3-1-2-4-6(8)9-5;/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,27,28);2-3,6,17H,4-5,7-8H2,1H3;1-4H2;1H.
What are the key properties of 6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride?
6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride has a molecular weight of 852.21 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-6-oxohexanoic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;oxepane-2,7-dione;hydrochloride is sourced from PubChem (CID 159589533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).