methyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate

C24H26N6O4 — CID 139447992

IUPACmethyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)nc(NC(=O)c1ccnc(-c3cnn(C)c3)c1)n2CC(C)(C)O
InChIInChI=1S/C24H26N6O4/c1-24(2,33)14-30-20-6-5-15(10-21(31)34-4)9-19(20)27-23(30)28-22(32)16-7-8-25-18(11-16)17-12-26-29(3)13-17/h5-9,11-13,33H,10,14H2,1-4H3,(H,27,28,32)
InChIKeyXBAAZPRQPZXINZ-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.57
Rot. Bonds7

About methyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate

methyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate (PubChem CID 139447992) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate
PubChem CID139447992
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Namemethyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)nc(NC(=O)c1ccnc(-c3cnn(C)c3)c1)n2CC(C)(C)O
InChIInChI=1S/C24H26N6O4/c1-24(2,33)14-30-20-6-5-15(10-21(31)34-4)9-19(20)27-23(30)28-22(32)16-7-8-25-18(11-16)17-12-26-29(3)13-17/h5-9,11-13,33H,10,14H2,1-4H3,(H,27,28,32)
InChIKeyXBAAZPRQPZXINZ-UHFFFAOYSA-N
XLogP2.57
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate?
The IUPAC name of methyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate (CID 139447992) is methyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate?
The canonical SMILES for methyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate is COC(=O)Cc1ccc2c(c1)nc(NC(=O)c1ccnc(-c3cnn(C)c3)c1)n2CC(C)(C)O.
What is the InChIKey of methyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate?
The InChIKey is XBAAZPRQPZXINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-24(2,33)14-30-20-6-5-15(10-21(31)34-4)9-19(20)27-23(30)28-22(32)16-7-8-25-18(11-16)17-12-26-29(3)13-17/h5-9,11-13,33H,10,14H2,1-4H3,(H,27,28,32).
What are the key properties of methyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate?
methyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate has a molecular weight of 462.51 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-hydroxy-2-methylpropyl)-2-[[2-(1-methylpyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazol-5-yl]acetate is sourced from PubChem (CID 139447992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).