N-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide

C27H24ClN5O — CID 20948440

IUPACN-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide
SMILESCc1cc(C)c2c(-n3cccc3)nn(Cc3ccc(C(=O)NCc4cccc(Cl)c4)cc3)c2n1
InChIInChI=1S/C27H24ClN5O/c1-18-14-19(2)30-25-24(18)26(32-12-3-4-13-32)31-33(25)17-20-8-10-22(11-9-20)27(34)29-16-21-6-5-7-23(28)15-21/h3-15H,16-17H2,1-2H3,(H,29,34)
InChIKeyLHZUXIRRRNDFKY-UHFFFAOYSA-N
MW469.98 g/mol
LogP5.47
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide

N-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide (PubChem CID 20948440) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide
PubChem CID20948440
Molecular FormulaC27H24ClN5O
Molecular Weight469.98 g/mol
Exact Mass469.17
IUPAC NameN-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide
SMILESCc1cc(C)c2c(-n3cccc3)nn(Cc3ccc(C(=O)NCc4cccc(Cl)c4)cc3)c2n1
InChIInChI=1S/C27H24ClN5O/c1-18-14-19(2)30-25-24(18)26(32-12-3-4-13-32)31-33(25)17-20-8-10-22(11-9-20)27(34)29-16-21-6-5-7-23(28)15-21/h3-15H,16-17H2,1-2H3,(H,29,34)
InChIKeyLHZUXIRRRNDFKY-UHFFFAOYSA-N
XLogP5.47
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide
CID 20948443
N-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide
CID 20948472
N-[(3-chlorophenyl)methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 46514405
4-(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 20948437
N-[(3-chlorophenyl)methyl]-3-hydroxy-4-methylbenzamide
CID 60699247
N-[(3-chlorophenyl)methyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324645
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone
CID 20948373
N-[2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 44822092
N-[(3-chlorophenyl)methyl]-4-(methoxymethyl)benzamide
CID 51176578
N-[(4-chlorophenyl)methyl]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 35522172
1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819135
1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9209843

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide (CID 20948440) is N-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide is Cc1cc(C)c2c(-n3cccc3)nn(Cc3ccc(C(=O)NCc4cccc(Cl)c4)cc3)c2n1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide?
The InChIKey is LHZUXIRRRNDFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O/c1-18-14-19(2)30-25-24(18)26(32-12-3-4-13-32)31-33(25)17-20-8-10-22(11-9-20)27(34)29-16-21-6-5-7-23(28)15-21/h3-15H,16-17H2,1-2H3,(H,29,34).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide?
N-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide has a molecular weight of 469.98 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide is sourced from PubChem (CID 20948440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).