3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid

C29H29F2N3O3 — CID 67527578

IUPAC3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(F)cccc2F)ccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C29H29F2N3O3/c1-18(2)24-16-33-34(28-25(30)8-5-9-26(28)31)27(24)17-37-23-11-10-22(19(3)12-23)15-32-14-20-6-4-7-21(13-20)29(35)36/h4-13,16,18,32H,14-15,17H2,1-3H3,(H,35,36)
InChIKeyNGVUZTGUTGETDF-UHFFFAOYSA-N
MW505.57 g/mol
LogP6.15
Rot. Bonds10

About 3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid

3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid (PubChem CID 67527578) has the molecular formula C29H29F2N3O3 and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
PubChem CID67527578
Molecular FormulaC29H29F2N3O3
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(F)cccc2F)ccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C29H29F2N3O3/c1-18(2)24-16-33-34(28-25(30)8-5-9-26(28)31)27(24)17-37-23-11-10-22(19(3)12-23)15-32-14-20-6-4-7-21(13-20)29(35)36/h4-13,16,18,32H,14-15,17H2,1-3H3,(H,35,36)
InChIKeyNGVUZTGUTGETDF-UHFFFAOYSA-N
XLogP6.15
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[3-(4-Fluorophenyl)-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid
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4-[3-(3,4-Difluorophenyl)-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid
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CID 122557825
4-[4-[(4-Fluoroanilino)methyl]-3-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]benzoic acid
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4-[3-[3,5-Bis(trifluoromethyl)phenyl]-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid
CID 169448256
4-[3-[3,5-Bis(trifluoromethyl)phenyl]-4-[(4-phenoxyanilino)methyl]pyrazol-1-yl]benzoic acid
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4-[3-(4-Fluorophenyl)-4-[(4-methoxyanilino)methyl]pyrazol-1-yl]benzoic acid
CID 171391988
3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
CID 10049218
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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid (CID 67527578) is 3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(F)cccc2F)ccc1CNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?
The InChIKey is NGVUZTGUTGETDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O3/c1-18(2)24-16-33-34(28-25(30)8-5-9-26(28)31)27(24)17-37-23-11-10-22(19(3)12-23)15-32-14-20-6-4-7-21(13-20)29(35)36/h4-13,16,18,32H,14-15,17H2,1-3H3,(H,35,36).
What are the key properties of 3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?
3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid has a molecular weight of 505.57 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 67527578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).