N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C28H22N6O4 — CID 141244837

IUPACN-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESN#Cc1cnc(-n2ccc(-c3ccccc3)n2)c(C(=O)NC(Cc2ccccc2)C2(C(N)=O)OC=CO2)c1
InChIInChI=1S/C28H22N6O4/c29-17-20-15-22(25(31-18-20)34-12-11-23(33-34)21-9-5-2-6-10-21)26(35)32-24(16-19-7-3-1-4-8-19)28(27(30)36)37-13-14-38-28/h1-15,18,24H,16H2,(H2,30,36)(H,32,35)
InChIKeyKBZGJLSEORWVPF-UHFFFAOYSA-N
MW506.52 g/mol
LogP2.85
Rot. Bonds8

About N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 141244837) has the molecular formula C28H22N6O4 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID141244837
Molecular FormulaC28H22N6O4
Molecular Weight506.52 g/mol
Exact Mass506.17
IUPAC NameN-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESN#Cc1cnc(-n2ccc(-c3ccccc3)n2)c(C(=O)NC(Cc2ccccc2)C2(C(N)=O)OC=CO2)c1
InChIInChI=1S/C28H22N6O4/c29-17-20-15-22(25(31-18-20)34-12-11-23(33-34)21-9-5-2-6-10-21)26(35)32-24(16-19-7-3-1-4-8-19)28(27(30)36)37-13-14-38-28/h1-15,18,24H,16H2,(H2,30,36)(H,32,35)
InChIKeyKBZGJLSEORWVPF-UHFFFAOYSA-N
XLogP2.85
TPSA145.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 141244837) is N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is N#Cc1cnc(-n2ccc(-c3ccccc3)n2)c(C(=O)NC(Cc2ccccc2)C2(C(N)=O)OC=CO2)c1.
What is the InChIKey of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is KBZGJLSEORWVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O4/c29-17-20-15-22(25(31-18-20)34-12-11-23(33-34)21-9-5-2-6-10-21)26(35)32-24(16-19-7-3-1-4-8-19)28(27(30)36)37-13-14-38-28/h1-15,18,24H,16H2,(H2,30,36)(H,32,35).
What are the key properties of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 506.52 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 141244837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).