(3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid

C38H34F4N8O5 — CID 160591731

IUPAC(3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESNCc1cc(F)cc(F)c1.O=C(NCc1cc(F)cc(F)c1)C1CCN(c2ccc3[nH]ncc3c2)C1=O.O=C(O)C1CCN(c2ccc3[nH]ncc3c2)C1=O
InChIInChI=1S/C19H16F2N4O2.C12H11N3O3.C7H7F2N/c20-13-5-11(6-14(21)8-13)9-22-18(26)16-3-4-25(19(16)27)15-1-2-17-12(7-15)10-23-24-17;16-11-9(12(17)18)3-4-15(11)8-1-2-10-7(5-8)6-13-14-10;8-6-1-5(4-10)2-7(9)3-6/h1-2,5-8,10,16H,3-4,9H2,(H,22,26)(H,23,24);1-2,5-6,9H,3-4H2,(H,13,14)(H,17,18);1-3H,4,10H2
InChIKeyRDCOYRRYAHLZOW-UHFFFAOYSA-N
MW758.73 g/mol
LogP4.93
Rot. Bonds7

About (3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid

(3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 160591731) has the molecular formula C38H34F4N8O5 and a molecular weight of 758.73 g/mol. Its IUPAC name is (3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID160591731
Molecular FormulaC38H34F4N8O5
Molecular Weight758.73 g/mol
Exact Mass758.26
IUPAC Name(3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESNCc1cc(F)cc(F)c1.O=C(NCc1cc(F)cc(F)c1)C1CCN(c2ccc3[nH]ncc3c2)C1=O.O=C(O)C1CCN(c2ccc3[nH]ncc3c2)C1=O
InChIInChI=1S/C19H16F2N4O2.C12H11N3O3.C7H7F2N/c20-13-5-11(6-14(21)8-13)9-22-18(26)16-3-4-25(19(16)27)15-1-2-17-12(7-15)10-23-24-17;16-11-9(12(17)18)3-4-15(11)8-1-2-10-7(5-8)6-13-14-10;8-6-1-5(4-10)2-7(9)3-6/h1-2,5-8,10,16H,3-4,9H2,(H,22,26)(H,23,24);1-2,5-6,9H,3-4H2,(H,13,14)(H,17,18);1-3H,4,10H2
InChIKeyRDCOYRRYAHLZOW-UHFFFAOYSA-N
XLogP4.93
TPSA190.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.73
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid (CID 160591731) is (3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid is NCc1cc(F)cc(F)c1.O=C(NCc1cc(F)cc(F)c1)C1CCN(c2ccc3[nH]ncc3c2)C1=O.O=C(O)C1CCN(c2ccc3[nH]ncc3c2)C1=O.
What is the InChIKey of (3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RDCOYRRYAHLZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O2.C12H11N3O3.C7H7F2N/c20-13-5-11(6-14(21)8-13)9-22-18(26)16-3-4-25(19(16)27)15-1-2-17-12(7-15)10-23-24-17;16-11-9(12(17)18)3-4-15(11)8-1-2-10-7(5-8)6-13-14-10;8-6-1-5(4-10)2-7(9)3-6/h1-2,5-8,10,16H,3-4,9H2,(H,22,26)(H,23,24);1-2,5-6,9H,3-4H2,(H,13,14)(H,17,18);1-3H,4,10H2.
What are the key properties of (3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid?
(3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 758.73 g/mol, XLogP of 4.93, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxamide;1-(1H-indazol-5-yl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 160591731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).