1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide

C27H27FN4O2 — CID 149040437

IUPAC1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2F)cccc1-c1cc(C(N)=O)c2c(c1)C(N)=NC2
InChIInChI=1S/C27H27FN4O2/c1-14-17(15-10-19-21(13-31-24(19)29)20(11-15)25(30)33)6-5-7-23(14)32-26(34)18-9-8-16(12-22(18)28)27(2,3)4/h5-12H,13H2,1-4H3,(H2,29,31)(H2,30,33)(H,32,34)
InChIKeyQHMBQCOEFMNBBY-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.67
Rot. Bonds4

About 1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide

1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide (PubChem CID 149040437) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide.

Molecular Properties

Compound Name1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide
PubChem CID149040437
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2F)cccc1-c1cc(C(N)=O)c2c(c1)C(N)=NC2
InChIInChI=1S/C27H27FN4O2/c1-14-17(15-10-19-21(13-31-24(19)29)20(11-15)25(30)33)6-5-7-23(14)32-26(34)18-9-8-16(12-22(18)28)27(2,3)4/h5-12H,13H2,1-4H3,(H2,29,31)(H2,30,33)(H,32,34)
InChIKeyQHMBQCOEFMNBBY-UHFFFAOYSA-N
XLogP4.67
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide?
The IUPAC name of 1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide (CID 149040437) is 1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide.
What is the SMILES notation for 1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide?
The canonical SMILES for 1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2F)cccc1-c1cc(C(N)=O)c2c(c1)C(N)=NC2.
What is the InChIKey of 1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide?
The InChIKey is QHMBQCOEFMNBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-14-17(15-10-19-21(13-31-24(19)29)20(11-15)25(30)33)6-5-7-23(14)32-26(34)18-9-8-16(12-22(18)28)27(2,3)4/h5-12H,13H2,1-4H3,(H2,29,31)(H2,30,33)(H,32,34).
What are the key properties of 1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide?
1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-[3-[(4-tert-butyl-2-fluorobenzoyl)amino]-2-methylphenyl]-3H-isoindole-4-carboxamide is sourced from PubChem (CID 149040437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).