5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide

C27H27FN4O2 — CID 23573402

IUPAC5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccncc1)n2Cc1ccccc1F
InChIInChI=1S/C27H27FN4O2/c1-27(2,3)16-25(33)30-21-8-9-23-19(14-21)15-24(26(34)31-20-10-12-29-13-11-20)32(23)17-18-6-4-5-7-22(18)28/h4-15H,16-17H2,1-3H3,(H,30,33)(H,29,31,34)
InChIKeyMBFPKYVDLOGTJN-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.85
Rot. Bonds6

About 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide

5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide (PubChem CID 23573402) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide
PubChem CID23573402
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccncc1)n2Cc1ccccc1F
InChIInChI=1S/C27H27FN4O2/c1-27(2,3)16-25(33)30-21-8-9-23-19(14-21)15-24(26(34)31-20-10-12-29-13-11-20)32(23)17-18-6-4-5-7-22(18)28/h4-15H,16-17H2,1-3H3,(H,30,33)(H,29,31,34)
InChIKeyMBFPKYVDLOGTJN-UHFFFAOYSA-N
XLogP5.85
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide (CID 23573402) is 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccncc1)n2Cc1ccccc1F.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide?
The InChIKey is MBFPKYVDLOGTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-27(2,3)16-25(33)30-21-8-9-23-19(14-21)15-24(26(34)31-20-10-12-29-13-11-20)32(23)17-18-6-4-5-7-22(18)28/h4-15H,16-17H2,1-3H3,(H,30,33)(H,29,31,34).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide?
5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide is sourced from PubChem (CID 23573402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).