5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide

C33H34N8O2 — CID 153293855

IUPAC5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2cc(C)c(-n3cnc(C4CC4)c3)cc2C(=O)Nc2cccc(-c3nnc4n3CCCC4)n2)cc1
InChIInChI=1S/C33H34N8O2/c1-21-16-27(34-18-22-9-13-24(43-2)14-10-22)25(17-29(21)40-19-28(35-20-40)23-11-12-23)33(42)37-30-7-5-6-26(36-30)32-39-38-31-8-3-4-15-41(31)32/h5-7,9-10,13-14,16-17,19-20,23,34H,3-4,8,11-12,15,18H2,1-2H3,(H,36,37,42)
InChIKeyQAABQJVLWXWJTH-UHFFFAOYSA-N
MW574.69 g/mol
LogP5.92
Rot. Bonds9

About 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide

5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide (PubChem CID 153293855) has the molecular formula C33H34N8O2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide
PubChem CID153293855
Molecular FormulaC33H34N8O2
Molecular Weight574.69 g/mol
Exact Mass574.28
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2cc(C)c(-n3cnc(C4CC4)c3)cc2C(=O)Nc2cccc(-c3nnc4n3CCCC4)n2)cc1
InChIInChI=1S/C33H34N8O2/c1-21-16-27(34-18-22-9-13-24(43-2)14-10-22)25(17-29(21)40-19-28(35-20-40)23-11-12-23)33(42)37-30-7-5-6-26(36-30)32-39-38-31-8-3-4-15-41(31)32/h5-7,9-10,13-14,16-17,19-20,23,34H,3-4,8,11-12,15,18H2,1-2H3,(H,36,37,42)
InChIKeyQAABQJVLWXWJTH-UHFFFAOYSA-N
XLogP5.92
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide (CID 153293855) is 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide is COc1ccc(CNc2cc(C)c(-n3cnc(C4CC4)c3)cc2C(=O)Nc2cccc(-c3nnc4n3CCCC4)n2)cc1.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide?
The InChIKey is QAABQJVLWXWJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O2/c1-21-16-27(34-18-22-9-13-24(43-2)14-10-22)25(17-29(21)40-19-28(35-20-40)23-11-12-23)33(42)37-30-7-5-6-26(36-30)32-39-38-31-8-3-4-15-41(31)32/h5-7,9-10,13-14,16-17,19-20,23,34H,3-4,8,11-12,15,18H2,1-2H3,(H,36,37,42).
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide?
5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide has a molecular weight of 574.69 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 153293855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).