tert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate

C24H28ClF3N4O3 — CID 164912670

IUPACtert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
SMILESCn1cc(C(=O)N2CCc3cc(Cl)cc([C@@H]4CCCN4C(=O)OC(C)(C)C)c3C2)c(C(F)(F)F)n1
InChIInChI=1S/C24H28ClF3N4O3/c1-23(2,3)35-22(34)32-8-5-6-19(32)16-11-15(25)10-14-7-9-31(13-17(14)16)21(33)18-12-30(4)29-20(18)24(26,27)28/h10-12,19H,5-9,13H2,1-4H3/t19-/m0/s1
InChIKeyFCQWRUOUPDMNHM-IBGZPJMESA-N
MW512.96 g/mol
LogP5.36
Rot. Bonds2

About tert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (PubChem CID 164912670) has the molecular formula C24H28ClF3N4O3 and a molecular weight of 512.96 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
PubChem CID164912670
Molecular FormulaC24H28ClF3N4O3
Molecular Weight512.96 g/mol
Exact Mass512.18
IUPAC Nametert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
SMILESCn1cc(C(=O)N2CCc3cc(Cl)cc([C@@H]4CCCN4C(=O)OC(C)(C)C)c3C2)c(C(F)(F)F)n1
InChIInChI=1S/C24H28ClF3N4O3/c1-23(2,3)35-22(34)32-8-5-6-19(32)16-11-15(25)10-14-7-9-31(13-17(14)16)21(33)18-12-30(4)29-20(18)24(26,27)28/h10-12,19H,5-9,13H2,1-4H3/t19-/m0/s1
InChIKeyFCQWRUOUPDMNHM-IBGZPJMESA-N
XLogP5.36
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.96
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (CID 164912670) is tert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is Cn1cc(C(=O)N2CCc3cc(Cl)cc([C@@H]4CCCN4C(=O)OC(C)(C)C)c3C2)c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?
The InChIKey is FCQWRUOUPDMNHM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28ClF3N4O3/c1-23(2,3)35-22(34)32-8-5-6-19(32)16-11-15(25)10-14-7-9-31(13-17(14)16)21(33)18-12-30(4)29-20(18)24(26,27)28/h10-12,19H,5-9,13H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate has a molecular weight of 512.96 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164912670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).