tert-butyl 4-[4-[6-amino-5-[7-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C28H29F3N6O2 — CID 67520546

IUPACtert-butyl 4-[4-[6-amino-5-[7-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4cc5ccc(C(F)(F)F)cc5cn4)c3)cn2)CC1
InChIInChI=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)24-12-17-4-5-21(28(29,30)31)10-18(17)13-33-24/h4-5,10-16,22H,6-9H2,1-3H3,(H2,32,34)
InChIKeySNNNDHOSYGNLCE-UHFFFAOYSA-N
MW538.57 g/mol
LogP6.33
Rot. Bonds3

About tert-butyl 4-[4-[6-amino-5-[7-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-[7-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67520546) 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-[7-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-amino-5-[7-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67520546
Molecular FormulaC28H29F3N6O2
Molecular Weight538.57 g/mol
Exact Mass538.23
IUPAC Nametert-butyl 4-[4-[6-amino-5-[7-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4cc5ccc(C(F)(F)F)cc5cn4)c3)cn2)CC1
InChIInChI=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)24-12-17-4-5-21(28(29,30)31)10-18(17)13-33-24/h4-5,10-16,22H,6-9H2,1-3H3,(H2,32,34)
InChIKeySNNNDHOSYGNLCE-UHFFFAOYSA-N
XLogP6.33
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-[7-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-amino-5-[7-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67520546) is tert-butyl 4-[4-[6-amino-5-[7-(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-[7-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-amino-5-[7-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4cc5ccc(C(F)(F)F)cc5cn4)c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-amino-5-[7-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is SNNNDHOSYGNLCE-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)24-12-17-4-5-21(28(29,30)31)10-18(17)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-[7-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-amino-5-[7-(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-[7-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67520546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).