6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide

C32H29N7O3 — CID 170557607

IUPAC6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide
SMILESCCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)cc21
InChIInChI=1S/C32H29N7O3/c1-4-39-27-14-21(13-23(25(27)16-35-39)31(41)34-15-24-17(2)12-18(3)36-32(24)42)19-8-10-20(11-9-19)30-37-26-7-5-6-22(29(33)40)28(26)38-30/h5-14,16H,4,15H2,1-3H3,(H2,33,40)(H,34,41)(H,36,42)(H,37,38)
InChIKeyJDKOQSLGAXMGCH-UHFFFAOYSA-N
MW559.63 g/mol
LogP4.60
Rot. Bonds7

About 6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide

6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide (PubChem CID 170557607) has the molecular formula C32H29N7O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is 6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide.

Molecular Properties

Compound Name6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide
PubChem CID170557607
Molecular FormulaC32H29N7O3
Molecular Weight559.63 g/mol
Exact Mass559.23
IUPAC Name6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide
SMILESCCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)cc21
InChIInChI=1S/C32H29N7O3/c1-4-39-27-14-21(13-23(25(27)16-35-39)31(41)34-15-24-17(2)12-18(3)36-32(24)42)19-8-10-20(11-9-19)30-37-26-7-5-6-22(29(33)40)28(26)38-30/h5-14,16H,4,15H2,1-3H3,(H2,33,40)(H,34,41)(H,36,42)(H,37,38)
InChIKeyJDKOQSLGAXMGCH-UHFFFAOYSA-N
XLogP4.60
TPSA151.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide?
The IUPAC name of 6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide (CID 170557607) is 6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide.
What is the SMILES notation for 6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide?
The canonical SMILES for 6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide is CCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)cc21.
What is the InChIKey of 6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide?
The InChIKey is JDKOQSLGAXMGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O3/c1-4-39-27-14-21(13-23(25(27)16-35-39)31(41)34-15-24-17(2)12-18(3)36-32(24)42)19-8-10-20(11-9-19)30-37-26-7-5-6-22(29(33)40)28(26)38-30/h5-14,16H,4,15H2,1-3H3,(H2,33,40)(H,34,41)(H,36,42)(H,37,38).
What are the key properties of 6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide?
6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 4.60, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide is sourced from PubChem (CID 170557607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).