(2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide

C19H17N5O2 — CID 98470480

IUPAC(2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide
SMILESCCc1nc2ccccc2n1CC(=O)[C@H](C#N)C(=O)Nc1ccccn1
InChIInChI=1S/C19H17N5O2/c1-2-18-22-14-7-3-4-8-15(14)24(18)12-16(25)13(11-20)19(26)23-17-9-5-6-10-21-17/h3-10,13H,2,12H2,1H3,(H,21,23,26)/t13-/m0/s1
InChIKeyGEWFGBPAECBTIW-ZDUSSCGKSA-N
MW347.38 g/mol
LogP2.34
Rot. Bonds6

About (2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide

(2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide (PubChem CID 98470480) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is (2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide
PubChem CID98470480
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name(2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide
SMILESCCc1nc2ccccc2n1CC(=O)[C@H](C#N)C(=O)Nc1ccccn1
InChIInChI=1S/C19H17N5O2/c1-2-18-22-14-7-3-4-8-15(14)24(18)12-16(25)13(11-20)19(26)23-17-9-5-6-10-21-17/h3-10,13H,2,12H2,1H3,(H,21,23,26)/t13-/m0/s1
InChIKeyGEWFGBPAECBTIW-ZDUSSCGKSA-N
XLogP2.34
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide?
The IUPAC name of (2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide (CID 98470480) is (2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide.
What is the SMILES notation for (2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide?
The canonical SMILES for (2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide is CCc1nc2ccccc2n1CC(=O)[C@H](C#N)C(=O)Nc1ccccn1.
What is the InChIKey of (2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide?
The InChIKey is GEWFGBPAECBTIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-2-18-22-14-7-3-4-8-15(14)24(18)12-16(25)13(11-20)19(26)23-17-9-5-6-10-21-17/h3-10,13H,2,12H2,1H3,(H,21,23,26)/t13-/m0/s1.
What are the key properties of (2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide?
(2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide has a molecular weight of 347.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide is sourced from PubChem (CID 98470480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).