(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C26H21FN4O2S — CID 155511827

IUPAC(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cc(C#N)cs1
InChIInChI=1S/C26H21FN4O2S/c1-15(2)13-31-24(22-9-16(11-28)14-34-22)23(19-5-3-4-6-20(19)26(31)33)25(32)30-18-7-8-21(27)17(10-18)12-29/h3-10,14-15,23-24H,13H2,1-2H3,(H,30,32)/t23-,24+/m0/s1
InChIKeyAVAITWODBHWGBP-BJKOFHAPSA-N
MW472.55 g/mol
LogP5.21
Rot. Bonds5

About (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 155511827) has the molecular formula C26H21FN4O2S and a molecular weight of 472.55 g/mol. Its IUPAC name is (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID155511827
Molecular FormulaC26H21FN4O2S
Molecular Weight472.55 g/mol
Exact Mass472.14
IUPAC Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cc(C#N)cs1
InChIInChI=1S/C26H21FN4O2S/c1-15(2)13-31-24(22-9-16(11-28)14-34-22)23(19-5-3-4-6-20(19)26(31)33)25(32)30-18-7-8-21(27)17(10-18)12-29/h3-10,14-15,23-24H,13H2,1-2H3,(H,30,32)/t23-,24+/m0/s1
InChIKeyAVAITWODBHWGBP-BJKOFHAPSA-N
XLogP5.21
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155512662
N-(3,4-dimethylphenyl)-N-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]thiophene-2-carboxamide
CID 1395591
N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide
CID 11167861
N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 16020277
N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[[2-(2-thienyl)acetyl]amino]-4H-isoquinoline-4-carboxamide
CID 57389418
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 71276303
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 1063185
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 1063766
2-Methyl-N-[1-(thiophene-2-carbonyl)-1,2,3,4-tetrahydroquinolin-6-YL]benzamide
CID 7498662
2,6-Difluoro-N-[1-(thiophene-2-carbonyl)-1,2,3,4-tetrahydroquinolin-6-YL]benzamide
CID 7498670
5-Ethyl-N-{3-[ethyl(3-methylphenyl)amino]propyl}-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-carboxamide
CID 16008963
5-Ethyl-N-{3-[ethyl(phenyl)amino]propyl}-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-carboxamide
CID 16008986

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 155511827) is (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cc(C#N)cs1.
What is the InChIKey of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is AVAITWODBHWGBP-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c1-15(2)13-31-24(22-9-16(11-28)14-34-22)23(19-5-3-4-6-20(19)26(31)33)25(32)30-18-7-8-21(27)17(10-18)12-29/h3-10,14-15,23-24H,13H2,1-2H3,(H,30,32)/t23-,24+/m0/s1.
What are the key properties of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 155511827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).