[2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate

C27H24ClN5O5 — CID 163255356

IUPAC[2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate
SMILESCN(C)C(=O)COC(=O)c1cc(N(C)C(=O)c2ccn3ncc(-c4ccc(C(N)=O)cc4)c3c2)ccc1Cl
InChIInChI=1S/C27H24ClN5O5/c1-31(2)24(34)15-38-27(37)20-13-19(8-9-22(20)28)32(3)26(36)18-10-11-33-23(12-18)21(14-30-33)16-4-6-17(7-5-16)25(29)35/h4-14H,15H2,1-3H3,(H2,29,35)
InChIKeyJKQULNZKUTZSHT-UHFFFAOYSA-N
MW533.97 g/mol
LogP3.28
Rot. Bonds7

About [2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate

[2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate (PubChem CID 163255356) has the molecular formula C27H24ClN5O5 and a molecular weight of 533.97 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate
PubChem CID163255356
Molecular FormulaC27H24ClN5O5
Molecular Weight533.97 g/mol
Exact Mass533.15
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate
SMILESCN(C)C(=O)COC(=O)c1cc(N(C)C(=O)c2ccn3ncc(-c4ccc(C(N)=O)cc4)c3c2)ccc1Cl
InChIInChI=1S/C27H24ClN5O5/c1-31(2)24(34)15-38-27(37)20-13-19(8-9-22(20)28)32(3)26(36)18-10-11-33-23(12-18)21(14-30-33)16-4-6-17(7-5-16)25(29)35/h4-14H,15H2,1-3H3,(H2,29,35)
InChIKeyJKQULNZKUTZSHT-UHFFFAOYSA-N
XLogP3.28
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.97
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate (CID 163255356) is [2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate is CN(C)C(=O)COC(=O)c1cc(N(C)C(=O)c2ccn3ncc(-c4ccc(C(N)=O)cc4)c3c2)ccc1Cl.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate?
The InChIKey is JKQULNZKUTZSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O5/c1-31(2)24(34)15-38-27(37)20-13-19(8-9-22(20)28)32(3)26(36)18-10-11-33-23(12-18)21(14-30-33)16-4-6-17(7-5-16)25(29)35/h4-14H,15H2,1-3H3,(H2,29,35).
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate?
[2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate has a molecular weight of 533.97 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate is sourced from PubChem (CID 163255356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).