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

C34H38F4N6O5 — CID 68537086

IUPAC(2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N[C@H](CCC(N)=O)C(N)=O)c1)C(F)(F)F
InChIInChI=1S/C34H38F4N6O5/c1-19-12-26(41-18-33(48,34(36,37)38)17-32(2,3)24-15-21(35)8-10-28(24)49-4)23-16-42-44(27(23)13-19)22-7-5-6-20(14-22)31(47)43-25(30(40)46)9-11-29(39)45/h5-8,10,12-16,25,41,48H,9,11,17-18H2,1-4H3,(H2,39,45)(H2,40,46)(H,43,47)/t25-,33?/m1/s1
InChIKeySHPUJNHPAOBSGE-NHYGQJMQSA-N
MW686.71 g/mol
LogP4.40
Rot. Bonds14

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

(2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide (PubChem CID 68537086) has the molecular formula C34H38F4N6O5 and a molecular weight of 686.71 g/mol. Its IUPAC name is (2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide
PubChem CID68537086
Molecular FormulaC34H38F4N6O5
Molecular Weight686.71 g/mol
Exact Mass686.28
IUPAC Name(2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N[C@H](CCC(N)=O)C(N)=O)c1)C(F)(F)F
InChIInChI=1S/C34H38F4N6O5/c1-19-12-26(41-18-33(48,34(36,37)38)17-32(2,3)24-15-21(35)8-10-28(24)49-4)23-16-42-44(27(23)13-19)22-7-5-6-20(14-22)31(47)43-25(30(40)46)9-11-29(39)45/h5-8,10,12-16,25,41,48H,9,11,17-18H2,1-4H3,(H2,39,45)(H2,40,46)(H,43,47)/t25-,33?/m1/s1
InChIKeySHPUJNHPAOBSGE-NHYGQJMQSA-N
XLogP4.40
TPSA174.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.71
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide?
The IUPAC name of (2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide (CID 68537086) is (2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide.
What is the SMILES notation for (2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide?
The canonical SMILES for (2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N[C@H](CCC(N)=O)C(N)=O)c1)C(F)(F)F.
What is the InChIKey of (2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide?
The InChIKey is SHPUJNHPAOBSGE-NHYGQJMQSA-N. The full InChI is InChI=1S/C34H38F4N6O5/c1-19-12-26(41-18-33(48,34(36,37)38)17-32(2,3)24-15-21(35)8-10-28(24)49-4)23-16-42-44(27(23)13-19)22-7-5-6-20(14-22)31(47)43-25(30(40)46)9-11-29(39)45/h5-8,10,12-16,25,41,48H,9,11,17-18H2,1-4H3,(H2,39,45)(H2,40,46)(H,43,47)/t25-,33?/m1/s1.
What are the key properties of (2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide?
(2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide has a molecular weight of 686.71 g/mol, XLogP of 4.40, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]amino]pentanediamide is sourced from PubChem (CID 68537086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).