(1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate

C21H26F5N5O3 — CID 137472417

IUPAC(1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate
SMILES[H]/N=C(/OC(N)C(F)F)c1cnc2c(c1)C(=O)N(C1CCCC[C@H]1NC(=O)C(C)(C)C(F)(F)F)C2
InChIInChI=1S/C21H26F5N5O3/c1-20(2,21(24,25)26)19(33)30-12-5-3-4-6-14(12)31-9-13-11(18(31)32)7-10(8-29-13)16(27)34-17(28)15(22)23/h7-8,12,14-15,17,27H,3-6,9,28H2,1-2H3,(H,30,33)/b27-16+/t12-,14?,17?/m1/s1
InChIKeyZBMSZFDWJSPNPM-ORVPMDKNSA-N
MW491.46 g/mol
LogP2.95
Rot. Bonds6

About (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate

(1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate (PubChem CID 137472417) has the molecular formula C21H26F5N5O3 and a molecular weight of 491.46 g/mol. Its IUPAC name is (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate.

Molecular Properties

Compound Name(1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate
PubChem CID137472417
Molecular FormulaC21H26F5N5O3
Molecular Weight491.46 g/mol
Exact Mass491.20
IUPAC Name(1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate
SMILES[H]/N=C(/OC(N)C(F)F)c1cnc2c(c1)C(=O)N(C1CCCC[C@H]1NC(=O)C(C)(C)C(F)(F)F)C2
InChIInChI=1S/C21H26F5N5O3/c1-20(2,21(24,25)26)19(33)30-12-5-3-4-6-14(12)31-9-13-11(18(31)32)7-10(8-29-13)16(27)34-17(28)15(22)23/h7-8,12,14-15,17,27H,3-6,9,28H2,1-2H3,(H,30,33)/b27-16+/t12-,14?,17?/m1/s1
InChIKeyZBMSZFDWJSPNPM-ORVPMDKNSA-N
XLogP2.95
TPSA121.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate?
The IUPAC name of (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate (CID 137472417) is (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate.
What is the SMILES notation for (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate?
The canonical SMILES for (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate is [H]/N=C(/OC(N)C(F)F)c1cnc2c(c1)C(=O)N(C1CCCC[C@H]1NC(=O)C(C)(C)C(F)(F)F)C2.
What is the InChIKey of (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate?
The InChIKey is ZBMSZFDWJSPNPM-ORVPMDKNSA-N. The full InChI is InChI=1S/C21H26F5N5O3/c1-20(2,21(24,25)26)19(33)30-12-5-3-4-6-14(12)31-9-13-11(18(31)32)7-10(8-29-13)16(27)34-17(28)15(22)23/h7-8,12,14-15,17,27H,3-6,9,28H2,1-2H3,(H,30,33)/b27-16+/t12-,14?,17?/m1/s1.
What are the key properties of (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate?
(1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate has a molecular weight of 491.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate is sourced from PubChem (CID 137472417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).