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

C19H19ClN6O3 — CID 142478616

IUPACmethyl (2S)-2-amino-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate
SMILESCOC(=O)[C@@H](N)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C19H19ClN6O3/c1-25-15-4-3-11(24-14-5-7-23-17(20)12(14)10-21)9-16(15)26(19(25)28)8-6-13(22)18(27)29-2/h3-5,7,9,13H,6,8,22H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeySXPSIJXVPPPZQU-ZDUSSCGKSA-N
MW414.85 g/mol
LogP1.89
Rot. Bonds6

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

methyl (2S)-2-amino-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate (PubChem CID 142478616) has the molecular formula C19H19ClN6O3 and a molecular weight of 414.85 g/mol. Its IUPAC name is methyl (2S)-2-amino-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate
PubChem CID142478616
Molecular FormulaC19H19ClN6O3
Molecular Weight414.85 g/mol
Exact Mass414.12
IUPAC Namemethyl (2S)-2-amino-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate
SMILESCOC(=O)[C@@H](N)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C19H19ClN6O3/c1-25-15-4-3-11(24-14-5-7-23-17(20)12(14)10-21)9-16(15)26(19(25)28)8-6-13(22)18(27)29-2/h3-5,7,9,13H,6,8,22H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeySXPSIJXVPPPZQU-ZDUSSCGKSA-N
XLogP1.89
TPSA127.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate?
The IUPAC name of methyl (2S)-2-amino-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate (CID 142478616) is methyl (2S)-2-amino-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate.
What is the SMILES notation for methyl (2S)-2-amino-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate?
The canonical SMILES for methyl (2S)-2-amino-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate is COC(=O)[C@@H](N)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21.
What is the InChIKey of methyl (2S)-2-amino-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate?
The InChIKey is SXPSIJXVPPPZQU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClN6O3/c1-25-15-4-3-11(24-14-5-7-23-17(20)12(14)10-21)9-16(15)26(19(25)28)8-6-13(22)18(27)29-2/h3-5,7,9,13H,6,8,22H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-amino-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate?
methyl (2S)-2-amino-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate has a molecular weight of 414.85 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate is sourced from PubChem (CID 142478616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).