4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide

C22H20FN5O4 — CID 507955

IUPAC4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccccn2)CCN1C(=O)C(=O)c1c[nH]c2c(C(N)=O)ccc(F)c12
InChIInChI=1S/C22H20FN5O4/c1-12-11-27(21(31)16-4-2-3-7-25-16)8-9-28(12)22(32)19(29)14-10-26-18-13(20(24)30)5-6-15(23)17(14)18/h2-7,10,12,26H,8-9,11H2,1H3,(H2,24,30)/t12-/m1/s1
InChIKeyLATUJLYEWRMIIU-GFCCVEGCSA-N
MW437.43 g/mol
LogP1.36
Rot. Bonds4

About 4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide

4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide (PubChem CID 507955) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is 4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide
PubChem CID507955
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccccn2)CCN1C(=O)C(=O)c1c[nH]c2c(C(N)=O)ccc(F)c12
InChIInChI=1S/C22H20FN5O4/c1-12-11-27(21(31)16-4-2-3-7-25-16)8-9-28(12)22(32)19(29)14-10-26-18-13(20(24)30)5-6-15(23)17(14)18/h2-7,10,12,26H,8-9,11H2,1H3,(H2,24,30)/t12-/m1/s1
InChIKeyLATUJLYEWRMIIU-GFCCVEGCSA-N
XLogP1.36
TPSA129.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide?
The IUPAC name of 4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide (CID 507955) is 4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide?
The canonical SMILES for 4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide is C[C@@H]1CN(C(=O)c2ccccn2)CCN1C(=O)C(=O)c1c[nH]c2c(C(N)=O)ccc(F)c12.
What is the InChIKey of 4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide?
The InChIKey is LATUJLYEWRMIIU-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20FN5O4/c1-12-11-27(21(31)16-4-2-3-7-25-16)8-9-28(12)22(32)19(29)14-10-26-18-13(20(24)30)5-6-15(23)17(14)18/h2-7,10,12,26H,8-9,11H2,1H3,(H2,24,30)/t12-/m1/s1.
What are the key properties of 4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide?
4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide has a molecular weight of 437.43 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 507955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).