2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide

C33H40FN5O2 — CID 68707640

IUPAC2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
SMILESCC(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NC(C)(C)C(=O)Nc1ccccc1
InChIInChI=1S/C33H40FN5O2/c1-22(2)18-28(23-12-17-29-24(19-23)20-36-39(29)27-15-13-25(34)14-16-27)32(3,4)21-35-31(41)38-33(5,6)30(40)37-26-10-8-7-9-11-26/h7-17,19-20,22,28H,18,21H2,1-6H3,(H,37,40)(H2,35,38,41)
InChIKeyMTVGLJTVWHXXNP-UHFFFAOYSA-N
MW557.71 g/mol
LogP7.04
Rot. Bonds10

About 2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide

2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide (PubChem CID 68707640) has the molecular formula C33H40FN5O2 and a molecular weight of 557.71 g/mol. Its IUPAC name is 2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
PubChem CID68707640
Molecular FormulaC33H40FN5O2
Molecular Weight557.71 g/mol
Exact Mass557.32
IUPAC Name2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
SMILESCC(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NC(C)(C)C(=O)Nc1ccccc1
InChIInChI=1S/C33H40FN5O2/c1-22(2)18-28(23-12-17-29-24(19-23)20-36-39(29)27-15-13-25(34)14-16-27)32(3,4)21-35-31(41)38-33(5,6)30(40)37-26-10-8-7-9-11-26/h7-17,19-20,22,28H,18,21H2,1-6H3,(H,37,40)(H2,35,38,41)
InChIKeyMTVGLJTVWHXXNP-UHFFFAOYSA-N
XLogP7.04
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide?
The IUPAC name of 2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide (CID 68707640) is 2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide.
What is the SMILES notation for 2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide?
The canonical SMILES for 2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide is CC(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NC(C)(C)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide?
The InChIKey is MTVGLJTVWHXXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O2/c1-22(2)18-28(23-12-17-29-24(19-23)20-36-39(29)27-15-13-25(34)14-16-27)32(3,4)21-35-31(41)38-33(5,6)30(40)37-26-10-8-7-9-11-26/h7-17,19-20,22,28H,18,21H2,1-6H3,(H,37,40)(H2,35,38,41).
What are the key properties of 2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide?
2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide has a molecular weight of 557.71 g/mol, XLogP of 7.04, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide is sourced from PubChem (CID 68707640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).