2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide

C24H24ClFN4O4 — CID 71218159

IUPAC2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCN(C)C(=O)C(=O)c1[nH]cc2cc(Cl)c(C(=O)N3CCC(O)(Cc4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C24H24ClFN4O4/c1-29(2)23(33)21(31)20-18-15(13-27-20)11-17(25)19(28-18)22(32)30-9-7-24(34,8-10-30)12-14-3-5-16(26)6-4-14/h3-6,11,13,27,34H,7-10,12H2,1-2H3
InChIKeyQBAMJVZXAQIVBY-UHFFFAOYSA-N
MW486.93 g/mol
LogP2.84
Rot. Bonds5

About 2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide

2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 71218159) has the molecular formula C24H24ClFN4O4 and a molecular weight of 486.93 g/mol. Its IUPAC name is 2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID71218159
Molecular FormulaC24H24ClFN4O4
Molecular Weight486.93 g/mol
Exact Mass486.15
IUPAC Name2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCN(C)C(=O)C(=O)c1[nH]cc2cc(Cl)c(C(=O)N3CCC(O)(Cc4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C24H24ClFN4O4/c1-29(2)23(33)21(31)20-18-15(13-27-20)11-17(25)19(28-18)22(32)30-9-7-24(34,8-10-30)12-14-3-5-16(26)6-4-14/h3-6,11,13,27,34H,7-10,12H2,1-2H3
InChIKeyQBAMJVZXAQIVBY-UHFFFAOYSA-N
XLogP2.84
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide (CID 71218159) is 2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide is CN(C)C(=O)C(=O)c1[nH]cc2cc(Cl)c(C(=O)N3CCC(O)(Cc4ccc(F)cc4)CC3)nc12.
What is the InChIKey of 2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is QBAMJVZXAQIVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O4/c1-29(2)23(33)21(31)20-18-15(13-27-20)11-17(25)19(28-18)22(32)30-9-7-24(34,8-10-30)12-14-3-5-16(26)6-4-14/h3-6,11,13,27,34H,7-10,12H2,1-2H3.
What are the key properties of 2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide?
2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 486.93 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 71218159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).