(2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid

C25H31F3N4O4 — CID 68555588

IUPAC(2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid
SMILESCn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCN2C(=O)O)n1CC1CC1
InChIInChI=1S/C25H31F3N4O4/c1-24(2,3)20-12-21(32(30(20)4)13-15-5-6-15)29-22(33)18-11-16(25(26,27)28)7-8-19(18)36-14-17-9-10-31(17)23(34)35/h7-8,11-12,15,17H,5-6,9-10,13-14H2,1-4H3,(H,34,35)/b29-21+/t17-/m0/s1
InChIKeyZXPIRMZNBZHYAJ-QJFNKMOXSA-N
MW508.54 g/mol
LogP4.43
Rot. Bonds6

About (2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid

(2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid (PubChem CID 68555588) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is (2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid
PubChem CID68555588
Molecular FormulaC25H31F3N4O4
Molecular Weight508.54 g/mol
Exact Mass508.23
IUPAC Name(2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid
SMILESCn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCN2C(=O)O)n1CC1CC1
InChIInChI=1S/C25H31F3N4O4/c1-24(2,3)20-12-21(32(30(20)4)13-15-5-6-15)29-22(33)18-11-16(25(26,27)28)7-8-19(18)36-14-17-9-10-31(17)23(34)35/h7-8,11-12,15,17H,5-6,9-10,13-14H2,1-4H3,(H,34,35)/b29-21+/t17-/m0/s1
InChIKeyZXPIRMZNBZHYAJ-QJFNKMOXSA-N
XLogP4.43
TPSA89.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643186
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-(pyrazin-2-ylmethoxy)-5-(trifluoromethyl)benzamide
CID 66643266
2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 46926833
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643169
2-(azetidin-3-ylmethoxy)-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 66643030
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide
CID 25261208
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643181
N-[5-tert-butyl-1-methyl-2-[[(5S)-5-methyloxolan-2-yl]methyl]pyrazol-3-ylidene]-2-methoxy-5-(trifluoromethyl)benzamide
CID 25261850
N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
CID 87087429
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[(2S)-2-methoxypropoxy]-5-(trifluoromethyl)benzamide
CID 25260884
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide
CID 66643144
N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide
CID 45111720

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid (CID 68555588) is (2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid is Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCN2C(=O)O)n1CC1CC1.
What is the InChIKey of (2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid?
The InChIKey is ZXPIRMZNBZHYAJ-QJFNKMOXSA-N. The full InChI is InChI=1S/C25H31F3N4O4/c1-24(2,3)20-12-21(32(30(20)4)13-15-5-6-15)29-22(33)18-11-16(25(26,27)28)7-8-19(18)36-14-17-9-10-31(17)23(34)35/h7-8,11-12,15,17H,5-6,9-10,13-14H2,1-4H3,(H,34,35)/b29-21+/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid?
(2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid has a molecular weight of 508.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 68555588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).