2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide

C25H25FN6O2 — CID 58653203

IUPAC2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide
SMILESCN(C)C(=O)Nc1cccc(CNc2cccc(F)c2C(=O)Nc2ccc3cn(C)nc3c2)c1
InChIInChI=1S/C25H25FN6O2/c1-31(2)25(34)29-18-7-4-6-16(12-18)14-27-21-9-5-8-20(26)23(21)24(33)28-19-11-10-17-15-32(3)30-22(17)13-19/h4-13,15,27H,14H2,1-3H3,(H,28,33)(H,29,34)
InChIKeyQEQGSGQMRYKJEX-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.67
Rot. Bonds6

About 2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide

2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide (PubChem CID 58653203) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide.

Molecular Properties

Compound Name2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide
PubChem CID58653203
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide
SMILESCN(C)C(=O)Nc1cccc(CNc2cccc(F)c2C(=O)Nc2ccc3cn(C)nc3c2)c1
InChIInChI=1S/C25H25FN6O2/c1-31(2)25(34)29-18-7-4-6-16(12-18)14-27-21-9-5-8-20(26)23(21)24(33)28-19-11-10-17-15-32(3)30-22(17)13-19/h4-13,15,27H,14H2,1-3H3,(H,28,33)(H,29,34)
InChIKeyQEQGSGQMRYKJEX-UHFFFAOYSA-N
XLogP4.67
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide?
The IUPAC name of 2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide (CID 58653203) is 2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide.
What is the SMILES notation for 2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide?
The canonical SMILES for 2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide is CN(C)C(=O)Nc1cccc(CNc2cccc(F)c2C(=O)Nc2ccc3cn(C)nc3c2)c1.
What is the InChIKey of 2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide?
The InChIKey is QEQGSGQMRYKJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-31(2)25(34)29-18-7-4-6-16(12-18)14-27-21-9-5-8-20(26)23(21)24(33)28-19-11-10-17-15-32(3)30-22(17)13-19/h4-13,15,27H,14H2,1-3H3,(H,28,33)(H,29,34).
What are the key properties of 2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide?
2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide has a molecular weight of 460.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylcarbamoylamino)phenyl]methylamino]-6-fluoro-N-(2-methylindazol-6-yl)benzamide is sourced from PubChem (CID 58653203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).