[N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate

C28H25F3N6O3 — CID 174021047

IUPAC[N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate
SMILES[H]/N=C(/OC(N)=N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1C1C[C@@H]1COC
InChIInChI=1S/C28H25F3N6O3/c1-39-14-16-11-19(16)20-12-17(28(29,30)31)13-34-23(20)24(32)40-27(33)37-25-26(38)35-21-10-6-5-9-18(21)22(36-25)15-7-3-2-4-8-15/h2-10,12-13,16,19,25,32H,11,14H2,1H3,(H2,33,37)(H,35,38)/b32-24+/t16-,19?,25+/m1/s1
InChIKeyVCSPYICSOYYTML-BMZHXCCRSA-N
MW550.54 g/mol
LogP4.32
Rot. Bonds6

About [N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate

[N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate (PubChem CID 174021047) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is [N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate.

Molecular Properties

Compound Name[N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate
PubChem CID174021047
Molecular FormulaC28H25F3N6O3
Molecular Weight550.54 g/mol
Exact Mass550.19
IUPAC Name[N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate
SMILES[H]/N=C(/OC(N)=N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1C1C[C@@H]1COC
InChIInChI=1S/C28H25F3N6O3/c1-39-14-16-11-19(16)20-12-17(28(29,30)31)13-34-23(20)24(32)40-27(33)37-25-26(38)35-21-10-6-5-9-18(21)22(36-25)15-7-3-2-4-8-15/h2-10,12-13,16,19,25,32H,11,14H2,1H3,(H2,33,37)(H,35,38)/b32-24+/t16-,19?,25+/m1/s1
InChIKeyVCSPYICSOYYTML-BMZHXCCRSA-N
XLogP4.32
TPSA135.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate?
The IUPAC name of [N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate (CID 174021047) is [N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate.
What is the SMILES notation for [N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate?
The canonical SMILES for [N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate is [H]/N=C(/OC(N)=N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1C1C[C@@H]1COC.
What is the InChIKey of [N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate?
The InChIKey is VCSPYICSOYYTML-BMZHXCCRSA-N. The full InChI is InChI=1S/C28H25F3N6O3/c1-39-14-16-11-19(16)20-12-17(28(29,30)31)13-34-23(20)24(32)40-27(33)37-25-26(38)35-21-10-6-5-9-18(21)22(36-25)15-7-3-2-4-8-15/h2-10,12-13,16,19,25,32H,11,14H2,1H3,(H2,33,37)(H,35,38)/b32-24+/t16-,19?,25+/m1/s1.
What are the key properties of [N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate?
[N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate has a molecular weight of 550.54 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridine-2-carboximidate is sourced from PubChem (CID 174021047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).