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

C23H27ClF2N4O3 — CID 164912647

IUPACtert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(C(=O)c1cnn(C(F)F)c1)CC2
InChIInChI=1S/C23H27ClF2N4O3/c1-23(2,3)33-22(32)29-7-4-5-19(29)17-10-16(24)9-14-6-8-28(13-18(14)17)20(31)15-11-27-30(12-15)21(25)26/h9-12,19,21H,4-8,13H2,1-3H3/t19-/m0/s1
InChIKeyOHUJFLPWSNAPLV-IBGZPJMESA-N
MW480.94 g/mol
LogP5.20
Rot. Bonds3

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

tert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (PubChem CID 164912647) has the molecular formula C23H27ClF2N4O3 and a molecular weight of 480.94 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
PubChem CID164912647
Molecular FormulaC23H27ClF2N4O3
Molecular Weight480.94 g/mol
Exact Mass480.17
IUPAC Nametert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(C(=O)c1cnn(C(F)F)c1)CC2
InChIInChI=1S/C23H27ClF2N4O3/c1-23(2,3)33-22(32)29-7-4-5-19(29)17-10-16(24)9-14-6-8-28(13-18(14)17)20(31)15-11-27-30(12-15)21(25)26/h9-12,19,21H,4-8,13H2,1-3H3/t19-/m0/s1
InChIKeyOHUJFLPWSNAPLV-IBGZPJMESA-N
XLogP5.20
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.94
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[6-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164913033
tert-butyl (2S)-2-[6-chloro-2-(oxolane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 171606495
6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid
CID 175518060
tert-butyl (2R)-2-[6-chloro-2-[(2R)-2-hydroxypropanoyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylate
CID 174160681
(2S)-2-[2-[1-(difluoromethyl)pyrazole-4-carbonyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160622
4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid
CID 174160483
tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate
CID 175517998
tert-butyl (3R)-3-[6-chloro-2-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 168973100
tert-butyl (2S)-2-[6-chloro-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylate
CID 164913222
(2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 175819838
tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate
CID 175518071
(2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160476

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)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-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (CID 164912647) is tert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)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-(difluoromethyl)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-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(C(=O)c1cnn(C(F)F)c1)CC2.
What is the InChIKey of tert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?
The InChIKey is OHUJFLPWSNAPLV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27ClF2N4O3/c1-23(2,3)33-22(32)29-7-4-5-19(29)17-10-16(24)9-14-6-8-28(13-18(14)17)20(31)15-11-27-30(12-15)21(25)26/h9-12,19,21H,4-8,13H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate has a molecular weight of 480.94 g/mol, XLogP of 5.20, 3 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-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164912647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).