1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C20H20F3N5O3S — CID 175483185

IUPAC1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCCC2C(N)=O)sc1-c1ccc2c(c1)[C@H](C(F)(F)F)CNC2=O
InChIInChI=1S/C20H20F3N5O3S/c1-9-15(32-18(26-9)27-19(31)28-6-2-3-14(28)16(24)29)10-4-5-11-12(7-10)13(20(21,22)23)8-25-17(11)30/h4-5,7,13-14H,2-3,6,8H2,1H3,(H2,24,29)(H,25,30)(H,26,27,31)/t13-,14?/m1/s1
InChIKeyXXAOZJHLAIPAKI-KWCCSABGSA-N
MW467.47 g/mol
LogP2.99
Rot. Bonds3

About 1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 175483185) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is 1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID175483185
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Name1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCCC2C(N)=O)sc1-c1ccc2c(c1)[C@H](C(F)(F)F)CNC2=O
InChIInChI=1S/C20H20F3N5O3S/c1-9-15(32-18(26-9)27-19(31)28-6-2-3-14(28)16(24)29)10-4-5-11-12(7-10)13(20(21,22)23)8-25-17(11)30/h4-5,7,13-14H,2-3,6,8H2,1H3,(H2,24,29)(H,25,30)(H,26,27,31)/t13-,14?/m1/s1
InChIKeyXXAOZJHLAIPAKI-KWCCSABGSA-N
XLogP2.99
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide with MolForge

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Related Compounds

(2S)-1-N-[4-methyl-5-[3-methyl-1-oxo-3-(trifluoromethyl)-2H-isoindol-5-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 167432467
1-N-[4-methyl-5-[2-(1,1,1,2-tetrafluoropropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 146697209
2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 171535071
(2S)-1-N-[5-(6-cyclopropylpyrazin-2-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293765
(2S)-1-N-[5-[2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293648
(2S)-1-N-[5-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 134149428
(2S)-1-N-[5-[2-(diethylamino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293740
(2S)-1-N-[4-methyl-5-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 166064120
tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate
CID 87536482
(2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293680
2-formyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 163812256
(2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide
CID 163660480

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 175483185) is 1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2CCCC2C(N)=O)sc1-c1ccc2c(c1)[C@H](C(F)(F)F)CNC2=O.
What is the InChIKey of 1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is XXAOZJHLAIPAKI-KWCCSABGSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c1-9-15(32-18(26-9)27-19(31)28-6-2-3-14(28)16(24)29)10-4-5-11-12(7-10)13(20(21,22)23)8-25-17(11)30/h4-5,7,13-14H,2-3,6,8H2,1H3,(H2,24,29)(H,25,30)(H,26,27,31)/t13-,14?/m1/s1.
What are the key properties of 1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 467.47 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-methyl-5-[(4S)-1-oxo-4-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-6-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 175483185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).