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

C29H29F3N4O4 — CID 24780224

IUPAC4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid
SMILESCc1nc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H29F3N4O4/c1-18(2)22-15-33-36(24-7-5-6-8-26(24)40-29(30,31)32)25(22)17-39-27-14-13-23(19(3)34-27)35(4)16-20-9-11-21(12-10-20)28(37)38/h5-15,18H,16-17H2,1-4H3,(H,37,38)
InChIKeyRYGDOPNSOPUGDO-UHFFFAOYSA-N
MW554.57 g/mol
LogP6.51
Rot. Bonds10

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

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 24780224) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 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 Name4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid
PubChem CID24780224
Molecular FormulaC29H29F3N4O4
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC Name4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid
SMILESCc1nc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H29F3N4O4/c1-18(2)22-15-33-36(24-7-5-6-8-26(24)40-29(30,31)32)25(22)17-39-27-14-13-23(19(3)34-27)35(4)16-20-9-11-21(12-10-20)28(37)38/h5-15,18H,16-17H2,1-4H3,(H,37,38)
InChIKeyRYGDOPNSOPUGDO-UHFFFAOYSA-N
XLogP6.51
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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

US11365192, Example 22-18
CID 156323880
US11365192, Example 31-1
CID 142526608
4-[[6-(1H-Pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic Acid
CID 142526977
US11365192, Example 1-5
CID 146995880
US11365192, Example 1-18
CID 147586711
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-[5-(2-Methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162647952
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 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 4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid (CID 24780224) is 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 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 4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid is Cc1nc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 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 RYGDOPNSOPUGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-18(2)22-15-33-36(24-7-5-6-8-26(24)40-29(30,31)32)25(22)17-39-27-14-13-23(19(3)34-27)35(4)16-20-9-11-21(12-10-20)28(37)38/h5-15,18H,16-17H2,1-4H3,(H,37,38).
What are the key properties of 4-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid?
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 554.57 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 24780224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).