(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H22FN5O2 — CID 155533673

IUPAC(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-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]1c1cncc(C#N)c1
InChIInChI=1S/C27H22FN5O2/c1-16(2)15-33-25(19-9-17(11-29)13-31-14-19)24(21-5-3-4-6-22(21)27(33)35)26(34)32-20-7-8-23(28)18(10-20)12-30/h3-10,13-14,16,24-25H,15H2,1-2H3,(H,32,34)/t24-,25+/m0/s1
InChIKeyXREYJOBURITZOV-LOSJGSFVSA-N
MW467.50 g/mol
LogP4.54
Rot. Bonds5

About (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 155533673) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID155533673
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-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]1c1cncc(C#N)c1
InChIInChI=1S/C27H22FN5O2/c1-16(2)15-33-25(19-9-17(11-29)13-31-14-19)24(21-5-3-4-6-22(21)27(33)35)26(34)32-20-7-8-23(28)18(10-20)12-30/h3-10,13-14,16,24-25H,15H2,1-2H3,(H,32,34)/t24-,25+/m0/s1
InChIKeyXREYJOBURITZOV-LOSJGSFVSA-N
XLogP4.54
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sj-733
CID 89508529
Jnj-31020028
CID 25134625
2-fluoro-9-oxo-N-[2-(pyridin-3-yl)propan-2-yl]-9,10-dihydroacridine-3-carboxamide
CID 16748022
N-(2-aminophenyl)-4-{3-cyano-5-[(4-isopropylpiperazin-1-yl)methyl]pyridin-2-yl}benzamide
CID 11539751
N-[4-[4-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
CID 25151875
4-[(R)-[3-(cyclobutanecarbonylamino)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-N-ethyl-N-methylbenzamide
CID 57397289
N-(5-Ethyl-6-oxo-5,6-dihydro-phenanthridin-9-yl)-2-pyridin-4-yl-acetamide
CID 10247746
N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-benzamide
CID 10344522
N-(5-Isopropyl-6-oxo-5,6-dihydro-phenanthridin-9-yl)-2-pyridin-4-yl-acetamide
CID 10384590
(R)-N-(4-(4-(2-(diethylamino)-2-oxo-1-phenylethyl)piperazin-1-yl)-3-fluorophenyl)-2-(pyridin-3-yl)benzamide
CID 25151876
(4R)-N-[3-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide
CID 44288864
N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide
CID 57389417

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 155533673) is (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-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]1c1cncc(C#N)c1.
What is the InChIKey of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is XREYJOBURITZOV-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-16(2)15-33-25(19-9-17(11-29)13-31-14-19)24(21-5-3-4-6-22(21)27(33)35)26(34)32-20-7-8-23(28)18(10-20)12-30/h3-10,13-14,16,24-25H,15H2,1-2H3,(H,32,34)/t24-,25+/m0/s1.
What are the key properties of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 467.50 g/mol, XLogP of 4.54, 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-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 155533673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).