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

C30H31F3N4O5 — CID 24780370

IUPAC2-methoxy-5-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)nc2C)cc1C(=O)O
InChIInChI=1S/C30H31F3N4O5/c1-18(2)22-15-34-37(24-8-6-7-9-27(24)42-30(31,32)33)25(22)17-41-28-13-11-23(19(3)35-28)36(4)16-20-10-12-26(40-5)21(14-20)29(38)39/h6-15,18H,16-17H2,1-5H3,(H,38,39)
InChIKeyHUMDEMOEWLRNNM-UHFFFAOYSA-N
MW584.60 g/mol
LogP6.52
Rot. Bonds11

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

2-methoxy-5-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid (PubChem CID 24780370) has the molecular formula C30H31F3N4O5 and a molecular weight of 584.60 g/mol. Its IUPAC name is 2-methoxy-5-[[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-methoxy-5-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid
PubChem CID24780370
Molecular FormulaC30H31F3N4O5
Molecular Weight584.60 g/mol
Exact Mass584.22
IUPAC Name2-methoxy-5-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)nc2C)cc1C(=O)O
InChIInChI=1S/C30H31F3N4O5/c1-18(2)22-15-34-37(24-8-6-7-9-27(24)42-30(31,32)33)25(22)17-41-28-13-11-23(19(3)35-28)36(4)16-20-10-12-26(40-5)21(14-20)29(38)39/h6-15,18H,16-17H2,1-5H3,(H,38,39)
InChIKeyHUMDEMOEWLRNNM-UHFFFAOYSA-N
XLogP6.52
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methoxy-5-[[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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[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-methoxy-5-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid (CID 24780370) is 2-methoxy-5-[[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-methoxy-5-[[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-methoxy-5-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid is COc1ccc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3OC(F)(F)F)nc2C)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[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 HUMDEMOEWLRNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O5/c1-18(2)22-15-34-37(24-8-6-7-9-27(24)42-30(31,32)33)25(22)17-41-28-13-11-23(19(3)35-28)36(4)16-20-10-12-26(40-5)21(14-20)29(38)39/h6-15,18H,16-17H2,1-5H3,(H,38,39).
What are the key properties of 2-methoxy-5-[[methyl-[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid?
2-methoxy-5-[[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 584.60 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[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 24780370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).