2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid

C30H31F3N4O4 — CID 24780372

IUPAC2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)nc2C)ccc1C(=O)O
InChIInChI=1S/C30H31F3N4O4/c1-18(2)23-15-34-37(25-8-6-7-9-27(25)41-30(31,32)33)26(23)17-40-28-13-12-24(20(4)35-28)36(5)16-21-10-11-22(29(38)39)19(3)14-21/h6-15,18H,16-17H2,1-5H3,(H,38,39)
InChIKeyZCGIYEVATNPATF-UHFFFAOYSA-N
MW568.60 g/mol
LogP6.82
Rot. Bonds10

About 2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid

2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid (PubChem CID 24780372) has the molecular formula C30H31F3N4O4 and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid
PubChem CID24780372
Molecular FormulaC30H31F3N4O4
Molecular Weight568.60 g/mol
Exact Mass568.23
IUPAC Name2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)nc2C)ccc1C(=O)O
InChIInChI=1S/C30H31F3N4O4/c1-18(2)23-15-34-37(25-8-6-7-9-27(25)41-30(31,32)33)26(23)17-40-28-13-12-24(20(4)35-28)36(5)16-21-10-11-22(29(38)39)19(3)14-21/h6-15,18H,16-17H2,1-5H3,(H,38,39)
InChIKeyZCGIYEVATNPATF-UHFFFAOYSA-N
XLogP6.82
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methylpyridin-3-yl]-4-(hydroxymethyl)-3-(trifluoromethyl)benzamide
CID 90456859
US11365192, Example 71-13
CID 156323926
US11365192, Example 25-1
CID 137487830
US11365192, Example 31-1
CID 142526608
US11365192, Example 1-18
CID 147586711
US11365192, Example 1-19
CID 149092398
US11365192, Example 1-8
CID 156323875
US11365192, Example 5-2
CID 156323920
US11365192, Example 8-4
CID 156323978
4-[1-(4-Pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid
CID 162646725
4-[1-[6-(4-Fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162648779
4-[1-(4-Methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid
CID 162665310

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid (CID 24780372) is 2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid is Cc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)nc2C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid?
The InChIKey is ZCGIYEVATNPATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O4/c1-18(2)23-15-34-37(25-8-6-7-9-27(25)41-30(31,32)33)26(23)17-40-28-13-12-24(20(4)35-28)36(5)16-21-10-11-22(29(38)39)19(3)14-21/h6-15,18H,16-17H2,1-5H3,(H,38,39).
What are the key properties of 2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid?
2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid has a molecular weight of 568.60 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid is sourced from PubChem (CID 24780372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).