(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide

C26H23F2N5O4 — CID 20597113

IUPAC(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESC[C@H](NC(=O)C(O)c1cc(F)ccc1F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(C)C1=O
InChIInChI=1S/C26H23F2N5O4/c1-14(30-25(36)22(34)17-13-15(27)10-11-18(17)28)24(35)32-23-26(37)33(2)20-9-4-3-7-16(20)21(31-23)19-8-5-6-12-29-19/h3-14,22-23,34H,1-2H3,(H,30,36)(H,32,35)/t14-,22?,23?/m0/s1
InChIKeySFKKDEPYJPVQRU-WVSTVCSASA-N
MW507.50 g/mol
LogP1.85
Rot. Bonds6

About (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide

(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide (PubChem CID 20597113) has the molecular formula C26H23F2N5O4 and a molecular weight of 507.50 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
PubChem CID20597113
Molecular FormulaC26H23F2N5O4
Molecular Weight507.50 g/mol
Exact Mass507.17
IUPAC Name(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESC[C@H](NC(=O)C(O)c1cc(F)ccc1F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(C)C1=O
InChIInChI=1S/C26H23F2N5O4/c1-14(30-25(36)22(34)17-13-15(27)10-11-18(17)28)24(35)32-23-26(37)33(2)20-9-4-3-7-16(20)21(31-23)19-8-5-6-12-29-19/h3-14,22-23,34H,1-2H3,(H,30,36)(H,32,35)/t14-,22?,23?/m0/s1
InChIKeySFKKDEPYJPVQRU-WVSTVCSASA-N
XLogP1.85
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide with MolForge

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Related Compounds

3-amino-6-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-propan-2-ylpyrazine-2-carboxamide
CID 156291933
N-[1-(5-Amino-pyridin-2-ylmethyl)-piperidin-4-yl]-2-(3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-acetamide
CID 10670961
2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[4-(2-methyl-4-pyridinyl)phenyl]acetamide
CID 72544410
N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide
CID 146681419
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 56783587
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyridin-2-ylbutanamide
CID 72002747
2-(4-Fluorophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 117073223
2-(3,5-difluorophenyl)-2-hydroxy-N-(3-methyl-4-(6-methylpyridin-3-yl)phenyl)acetamide
CID 156117905
US12473296, Example 146
CID 156117915
3-amino-6-(4-(2-(3,5-difluorophenyl)-2-hydroxyacetamido)-2-ethylphenyl)-N-isopropylpyrazine-2-carboxamide
CID 156118025
US12473296, Example 133
CID 156130238
(3R)-3-[[(2R)-2-[(3,5-difluorophenyl)methoxy]propanoyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 176455494

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The IUPAC name of (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide (CID 20597113) is (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide is C[C@H](NC(=O)C(O)c1cc(F)ccc1F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The InChIKey is SFKKDEPYJPVQRU-WVSTVCSASA-N. The full InChI is InChI=1S/C26H23F2N5O4/c1-14(30-25(36)22(34)17-13-15(27)10-11-18(17)28)24(35)32-23-26(37)33(2)20-9-4-3-7-16(20)21(31-23)19-8-5-6-12-29-19/h3-14,22-23,34H,1-2H3,(H,30,36)(H,32,35)/t14-,22?,23?/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide has a molecular weight of 507.50 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide is sourced from PubChem (CID 20597113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).