N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide

C27H22ClN5O3 — CID 38621778

IUPACN-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccco1
InChIInChI=1S/C27H22ClN5O3/c1-32(17-25(34)30-20-10-5-9-19(28)13-20)27(35)22-14-24(18-7-3-2-4-8-18)31-26-23(22)15-29-33(26)16-21-11-6-12-36-21/h2-15H,16-17H2,1H3,(H,30,34)
InChIKeyZPXZJLNRGORKJS-UHFFFAOYSA-N
MW499.96 g/mol
LogP5.10
Rot. Bonds7

About N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide

N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 38621778) has the molecular formula C27H22ClN5O3 and a molecular weight of 499.96 g/mol. Its IUPAC name is N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID38621778
Molecular FormulaC27H22ClN5O3
Molecular Weight499.96 g/mol
Exact Mass499.14
IUPAC NameN-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccco1
InChIInChI=1S/C27H22ClN5O3/c1-32(17-25(34)30-20-10-5-9-19(28)13-20)27(35)22-14-24(18-7-3-2-4-8-18)31-26-23(22)15-29-33(26)16-21-11-6-12-36-21/h2-15H,16-17H2,1H3,(H,30,34)
InChIKeyZPXZJLNRGORKJS-UHFFFAOYSA-N
XLogP5.10
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.96
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 38621778) is N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide is CN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccco1.
What is the InChIKey of N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is ZPXZJLNRGORKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O3/c1-32(17-25(34)30-20-10-5-9-19(28)13-20)27(35)22-14-24(18-7-3-2-4-8-18)31-26-23(22)15-29-33(26)16-21-11-6-12-36-21/h2-15H,16-17H2,1H3,(H,30,34).
What are the key properties of N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide?
N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 499.96 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloroanilino)-2-oxoethyl]-1-(furan-2-ylmethyl)-N-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 38621778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).