N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide

C34H39F4N5O4 — CID 25009001

About N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide

N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide (PubChem CID 25009001) has the molecular formula C34H39F4N5O4 and a molecular weight of 657.71 g/mol. Its IUPAC name is N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
• PubChem CID: 25009001
• Molecular Formula: C34H39F4N5O4
• Molecular Weight: 657.71 g/mol
• Exact Mass: 657.29
• IUPAC Name: N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N[C@@H](C(N)=O)C(C)C)c1)C(F)(F)F
• InChI: InChI=1S/C34H39F4N5O4/c1-19(2)29(30(39)44)42-31(45)21-8-7-9-23(14-21)43-27-13-20(3)12-26(24(27)16-41-43)40-18-33(46,34(36,37)38)17-32(4,5)25-15-22(35)10-11-28(25)47-6/h7-16,19,29,40,46H,17-18H2,1-6H3,(H2,39,44)(H,42,45)/t29-,33?/m1/s1
• InChIKey: LNPXOACJIOVXML-IIGOATNISA-N
• XLogP: 5.79
• TPSA: 131.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.71
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide?

The IUPAC name of N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide (CID 25009001) is N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide.

What is the SMILES notation for N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide?

The canonical SMILES for N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N[C@@H](C(N)=O)C(C)C)c1)C(F)(F)F.

What is the InChIKey of N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide?

The InChIKey is LNPXOACJIOVXML-IIGOATNISA-N. The full InChI is InChI=1S/C34H39F4N5O4/c1-19(2)29(30(39)44)42-31(45)21-8-7-9-23(14-21)43-27-13-20(3)12-26(24(27)16-41-43)40-18-33(46,34(36,37)38)17-32(4,5)25-15-22(35)10-11-28(25)47-6/h7-16,19,29,40,46H,17-18H2,1-6H3,(H2,39,44)(H,42,45)/t29-,33?/m1/s1.

What are the key properties of N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide?

N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide has a molecular weight of 657.71 g/mol, XLogP of 5.79, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide is sourced from PubChem (CID 25009001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).