methyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate

C22H23ClN6O4 — CID 135386373

IUPACmethyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
SMILESCNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C22H23ClN6O4/c1-12(21(31)33-4)7-8-29-18-9-13(5-6-17(18)28(3)22(29)32)26-15-10-16(20(30)25-2)27-19(23)14(15)11-24/h5-6,9-10,12H,7-8H2,1-4H3,(H,25,30)(H,26,27)
InChIKeyGFZGYEPLSQZLGU-UHFFFAOYSA-N
MW470.92 g/mol
LogP2.56
Rot. Bonds7

About methyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate

methyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate (PubChem CID 135386373) has the molecular formula C22H23ClN6O4 and a molecular weight of 470.92 g/mol. Its IUPAC name is methyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
PubChem CID135386373
Molecular FormulaC22H23ClN6O4
Molecular Weight470.92 g/mol
Exact Mass470.15
IUPAC Namemethyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
SMILESCNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C22H23ClN6O4/c1-12(21(31)33-4)7-8-29-18-9-13(5-6-17(18)28(3)22(29)32)26-15-10-16(20(30)25-2)27-19(23)14(15)11-24/h5-6,9-10,12H,7-8H2,1-4H3,(H,25,30)(H,26,27)
InChIKeyGFZGYEPLSQZLGU-UHFFFAOYSA-N
XLogP2.56
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate with MolForge

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Related Compounds

US12110286, Example 1j
CID 135385844
US12110286, Example 2b
CID 135385993
US12110286, Example 7b
CID 135386052
US12110286, Example 2c
CID 135386070
US12110286, Example 7d
CID 135386077
US12110286, Example 10d
CID 135386197
US12110286, Example 2a
CID 135386728
US12110286, Example 7c
CID 135386739
US12110286, Example 1c
CID 135386853
US12110286, Example 3a
CID 135386917
US12110286, Example 1a
CID 135387003
US12110286, Example 2d
CID 142478607

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
The IUPAC name of methyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate (CID 135386373) is methyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate.
What is the SMILES notation for methyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
The canonical SMILES for methyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate is CNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1.
What is the InChIKey of methyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
The InChIKey is GFZGYEPLSQZLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O4/c1-12(21(31)33-4)7-8-29-18-9-13(5-6-17(18)28(3)22(29)32)26-15-10-16(20(30)25-2)27-19(23)14(15)11-24/h5-6,9-10,12H,7-8H2,1-4H3,(H,25,30)(H,26,27).
What are the key properties of methyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
methyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate has a molecular weight of 470.92 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[2-chloro-3-cyano-6-(methylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate is sourced from PubChem (CID 135386373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).