3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid

C29H34F3N5O5 — CID 155104411

IUPAC3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2cc(OC3CCCN(C(=O)O)C3)nc3c(C4CCC4)cnn23)cc(C(F)(F)F)c1
InChIInChI=1S/C29H34F3N5O5/c1-17-11-19(29(30,31)32)13-20(12-17)36(27(40)42-28(2,3)4)24-14-23(41-21-9-6-10-35(16-21)26(38)39)34-25-22(15-33-37(24)25)18-7-5-8-18/h11-15,18,21H,5-10,16H2,1-4H3,(H,38,39)
InChIKeyYUFHULHPQQJWPJ-UHFFFAOYSA-N
MW589.62 g/mol
LogP6.92
Rot. Bonds5

About 3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid

3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid (PubChem CID 155104411) has the molecular formula C29H34F3N5O5 and a molecular weight of 589.62 g/mol. Its IUPAC name is 3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid
PubChem CID155104411
Molecular FormulaC29H34F3N5O5
Molecular Weight589.62 g/mol
Exact Mass589.25
IUPAC Name3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2cc(OC3CCCN(C(=O)O)C3)nc3c(C4CCC4)cnn23)cc(C(F)(F)F)c1
InChIInChI=1S/C29H34F3N5O5/c1-17-11-19(29(30,31)32)13-20(12-17)36(27(40)42-28(2,3)4)24-14-23(41-21-9-6-10-35(16-21)26(38)39)34-25-22(15-33-37(24)25)18-7-5-8-18/h11-15,18,21H,5-10,16H2,1-4H3,(H,38,39)
InChIKeyYUFHULHPQQJWPJ-UHFFFAOYSA-N
XLogP6.92
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid (CID 155104411) is 3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid is Cc1cc(N(C(=O)OC(C)(C)C)c2cc(OC3CCCN(C(=O)O)C3)nc3c(C4CCC4)cnn23)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is YUFHULHPQQJWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O5/c1-17-11-19(29(30,31)32)13-20(12-17)36(27(40)42-28(2,3)4)24-14-23(41-21-9-6-10-35(16-21)26(38)39)34-25-22(15-33-37(24)25)18-7-5-8-18/h11-15,18,21H,5-10,16H2,1-4H3,(H,38,39).
What are the key properties of 3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid?
3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 589.62 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 155104411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).