2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid

C27H34F3N5O4 — CID 138731620

About 2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid (PubChem CID 138731620) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 138731620
• Molecular Formula: C27H34F3N5O4
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.26
• IUPAC Name: 2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
• SMILES: CCC1(n2nc(Nc3ccc(C(C)(O)C(F)(F)F)cc3)c3c(=O)[nH]ccc32)CCN(C(=O)O)C(C(C)(C)C)C1
• InChI: InChI=1S/C27H34F3N5O4/c1-6-26(12-14-34(23(37)38)19(15-26)24(2,3)4)35-18-11-13-31-22(36)20(18)21(33-35)32-17-9-7-16(8-10-17)25(5,39)27(28,29)30/h7-11,13,19,39H,6,12,14-15H2,1-5H3,(H,31,36)(H,32,33)(H,37,38)
• InChIKey: ZKCCWBIREPZLLI-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 123.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid (CID 138731620) is 2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid is CCC1(n2nc(Nc3ccc(C(C)(O)C(F)(F)F)cc3)c3c(=O)[nH]ccc32)CCN(C(=O)O)C(C(C)(C)C)C1.

What is the InChIKey of 2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The InChIKey is ZKCCWBIREPZLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-6-26(12-14-34(23(37)38)19(15-26)24(2,3)4)35-18-11-13-31-22(36)20(18)21(33-35)32-17-9-7-16(8-10-17)25(5,39)27(28,29)30/h7-11,13,19,39H,6,12,14-15H2,1-5H3,(H,31,36)(H,32,33)(H,37,38).

What are the key properties of 2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 549.59 g/mol, XLogP of 5.53, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-ethyl-4-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 138731620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).