(2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H26FN5O3 — CID 40798590

IUPAC(2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)c2ccccc2O1
InChIInChI=1S/C26H26FN5O3/c1-16-17(2)32(13-18-8-10-19(27)11-9-18)25(20(16)12-28)30-24(33)15-31-14-23(26(34)29-3)35-22-7-5-4-6-21(22)31/h4-11,23H,13-15H2,1-3H3,(H,29,34)(H,30,33)/t23-/m1/s1
InChIKeyFEKKGPYTVLYLJP-HSZRJFAPSA-N
MW475.52 g/mol
LogP3.12
Rot. Bonds6

About (2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 40798590) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is (2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID40798590
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name(2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)c2ccccc2O1
InChIInChI=1S/C26H26FN5O3/c1-16-17(2)32(13-18-8-10-19(27)11-9-18)25(20(16)12-28)30-24(33)15-31-14-23(26(34)29-3)35-22-7-5-4-6-21(22)31/h4-11,23H,13-15H2,1-3H3,(H,29,34)(H,30,33)/t23-/m1/s1
InChIKeyFEKKGPYTVLYLJP-HSZRJFAPSA-N
XLogP3.12
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 40798590) is (2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is FEKKGPYTVLYLJP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-16-17(2)32(13-18-8-10-19(27)11-9-18)25(20(16)12-28)30-24(33)15-31-14-23(26(34)29-3)35-22-7-5-4-6-21(22)31/h4-11,23H,13-15H2,1-3H3,(H,29,34)(H,30,33)/t23-/m1/s1.
What are the key properties of (2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 40798590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).