2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C21H22F3N5O4 — CID 70295033

IUPAC2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESO=C(O)CC1Nc2ccc(C(=O)NCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C21H22F3N5O4/c22-21(23,24)12-29-11-14-9-13(4-5-15(14)28-16(20(29)33)10-18(30)31)19(32)27-8-7-26-17-3-1-2-6-25-17/h1-6,9,16,28H,7-8,10-12H2,(H,25,26)(H,27,32)(H,30,31)
InChIKeyXSTCDCVGCGOOPF-UHFFFAOYSA-N
MW465.43 g/mol
LogP2.08
Rot. Bonds8

About 2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 70295033) has the molecular formula C21H22F3N5O4 and a molecular weight of 465.43 g/mol. Its IUPAC name is 2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID70295033
Molecular FormulaC21H22F3N5O4
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC Name2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESO=C(O)CC1Nc2ccc(C(=O)NCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C21H22F3N5O4/c22-21(23,24)12-29-11-14-9-13(4-5-15(14)28-16(20(29)33)10-18(30)31)19(32)27-8-7-26-17-3-1-2-6-25-17/h1-6,9,16,28H,7-8,10-12H2,(H,25,26)(H,27,32)(H,30,31)
InChIKeyXSTCDCVGCGOOPF-UHFFFAOYSA-N
XLogP2.08
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
CID 23297795
2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57112042
2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 54356220
2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57285106
2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345306
2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 23297768
methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one
CID 143861417
3-methyl-N-[2-(pyridin-2-ylamino)ethyl]benzamide
CID 20820016
4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
CID 10936604
2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57294253
2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 20871404
2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid
CID 69159180

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 70295033) is 2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is O=C(O)CC1Nc2ccc(C(=O)NCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O.
What is the InChIKey of 2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is XSTCDCVGCGOOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4/c22-21(23,24)12-29-11-14-9-13(4-5-15(14)28-16(20(29)33)10-18(30)31)19(32)27-8-7-26-17-3-1-2-6-25-17/h1-6,9,16,28H,7-8,10-12H2,(H,25,26)(H,27,32)(H,30,31).
What are the key properties of 2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 465.43 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 70295033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).