7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one

C28H27ClN6O3 — CID 138637514

IUPAC7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one
SMILESCOc1ccc(Cn2c(=O)c(-c3nc4cc(C(=O)N5CCCC5)c(C)cc4[nH]3)c(Cl)c3nn(C)cc32)cc1
InChIInChI=1S/C28H27ClN6O3/c1-16-12-20-21(13-19(16)27(36)34-10-4-5-11-34)31-26(30-20)23-24(29)25-22(15-33(2)32-25)35(28(23)37)14-17-6-8-18(38-3)9-7-17/h6-9,12-13,15H,4-5,10-11,14H2,1-3H3,(H,30,31)
InChIKeyVMYQYAMNLUYEHN-UHFFFAOYSA-N
MW531.02 g/mol
LogP4.53
Rot. Bonds5

About 7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one

7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one (PubChem CID 138637514) has the molecular formula C28H27ClN6O3 and a molecular weight of 531.02 g/mol. Its IUPAC name is 7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one
PubChem CID138637514
Molecular FormulaC28H27ClN6O3
Molecular Weight531.02 g/mol
Exact Mass530.18
IUPAC Name7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one
SMILESCOc1ccc(Cn2c(=O)c(-c3nc4cc(C(=O)N5CCCC5)c(C)cc4[nH]3)c(Cl)c3nn(C)cc32)cc1
InChIInChI=1S/C28H27ClN6O3/c1-16-12-20-21(13-19(16)27(36)34-10-4-5-11-34)31-26(30-20)23-24(29)25-22(15-33(2)32-25)35(28(23)37)14-17-6-8-18(38-3)9-7-17/h6-9,12-13,15H,4-5,10-11,14H2,1-3H3,(H,30,31)
InChIKeyVMYQYAMNLUYEHN-UHFFFAOYSA-N
XLogP4.53
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.02
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one (CID 138637514) is 7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one is COc1ccc(Cn2c(=O)c(-c3nc4cc(C(=O)N5CCCC5)c(C)cc4[nH]3)c(Cl)c3nn(C)cc32)cc1.
What is the InChIKey of 7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one?
The InChIKey is VMYQYAMNLUYEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O3/c1-16-12-20-21(13-19(16)27(36)34-10-4-5-11-34)31-26(30-20)23-24(29)25-22(15-33(2)32-25)35(28(23)37)14-17-6-8-18(38-3)9-7-17/h6-9,12-13,15H,4-5,10-11,14H2,1-3H3,(H,30,31).
What are the key properties of 7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one?
7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 531.02 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[(4-methoxyphenyl)methyl]-2-methyl-6-[6-methyl-5-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 138637514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).