tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C28H29F3N6O2 — CID 67521285

About tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67521285) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 67521285
• Molecular Formula: C28H29F3N6O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4cc5cc(C(F)(F)F)ccc5cn4)c3)cn2)CC1
• InChI: InChI=1S/C28H29F3N6O2/c1-27(2,3)39-26(38)36-8-6-22(7-9-36)37-16-20(15-35-37)19-11-23(25(32)34-14-19)24-12-18-10-21(28(29,30)31)5-4-17(18)13-33-24/h4-5,10-16,22H,6-9H2,1-3H3,(H2,32,34)
• InChIKey: WGEALRABTXZOAE-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67521285) is tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4cc5cc(C(F)(F)F)ccc5cn4)c3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is WGEALRABTXZOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-27(2,3)39-26(38)36-8-6-22(7-9-36)37-16-20(15-35-37)19-11-23(25(32)34-14-19)24-12-18-10-21(28(29,30)31)5-4-17(18)13-33-24/h4-5,10-16,22H,6-9H2,1-3H3,(H2,32,34).

What are the key properties of tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 538.57 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67521285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).