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

C33H35F4N7O3 — CID 25009335

IUPAC3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NCc2n[nH]c(C)n2)c1)C(F)(F)F
InChIInChI=1S/C33H35F4N7O3/c1-19-11-26(39-18-32(46,33(35,36)37)17-31(3,4)25-14-22(34)9-10-28(25)47-5)24-15-40-44(27(24)12-19)23-8-6-7-21(13-23)30(45)38-16-29-41-20(2)42-43-29/h6-15,39,46H,16-18H2,1-5H3,(H,38,45)(H,41,42,43)
InChIKeySRFHFFKEAWPZDS-UHFFFAOYSA-N
MW653.68 g/mol
LogP5.91
Rot. Bonds11

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

3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 25009335) has the molecular formula C33H35F4N7O3 and a molecular weight of 653.68 g/mol. Its IUPAC name is 3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID25009335
Molecular FormulaC33H35F4N7O3
Molecular Weight653.68 g/mol
Exact Mass653.27
IUPAC Name3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NCc2n[nH]c(C)n2)c1)C(F)(F)F
InChIInChI=1S/C33H35F4N7O3/c1-19-11-26(39-18-32(46,33(35,36)37)17-31(3,4)25-14-22(34)9-10-28(25)47-5)24-15-40-44(27(24)12-19)23-8-6-7-21(13-23)30(45)38-16-29-41-20(2)42-43-29/h6-15,39,46H,16-18H2,1-5H3,(H,38,45)(H,41,42,43)
InChIKeySRFHFFKEAWPZDS-UHFFFAOYSA-N
XLogP5.91
TPSA129.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.68
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 25009335) is 3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NCc2n[nH]c(C)n2)c1)C(F)(F)F.
What is the InChIKey of 3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is SRFHFFKEAWPZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N7O3/c1-19-11-26(39-18-32(46,33(35,36)37)17-31(3,4)25-14-22(34)9-10-28(25)47-5)24-15-40-44(27(24)12-19)23-8-6-7-21(13-23)30(45)38-16-29-41-20(2)42-43-29/h6-15,39,46H,16-18H2,1-5H3,(H,38,45)(H,41,42,43).
What are the key properties of 3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 653.68 g/mol, XLogP of 5.91, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 25009335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).