(3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C28H21F2N3O2 — CID 118560944

IUPAC(3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C28H21F2N3O2/c1-17-5-4-8-24(31-17)32-27(34)25-22-6-2-3-7-23(22)28(35)33(21-15-13-20(30)14-16-21)26(25)18-9-11-19(29)12-10-18/h2-16,25-26H,1H3,(H,31,32,34)/t25-,26+/m1/s1
InChIKeyDSSVYLYKHFPVGI-FTJBHMTQSA-N
MW469.49 g/mol
LogP5.79
Rot. Bonds4

About (3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 118560944) has the molecular formula C28H21F2N3O2 and a molecular weight of 469.49 g/mol. Its IUPAC name is (3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID118560944
Molecular FormulaC28H21F2N3O2
Molecular Weight469.49 g/mol
Exact Mass469.16
IUPAC Name(3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C28H21F2N3O2/c1-17-5-4-8-24(31-17)32-27(34)25-22-6-2-3-7-23(22)28(35)33(21-15-13-20(30)14-16-21)26(25)18-9-11-19(29)12-10-18/h2-16,25-26H,1H3,(H,31,32,34)/t25-,26+/m1/s1
InChIKeyDSSVYLYKHFPVGI-FTJBHMTQSA-N
XLogP5.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Lasmiditan
CID 11610526
N-{4-[(6-Oxo-5,6-Dihydrobenzo[c][1,8]naphthyridin-1-Yl)amino]phenyl}benzamide
CID 44189332
2-(4-methylpiperazin-1-yl)-5H-benzo(c)(1,5)naphthyridin-6-one
CID 9796149
2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
CID 11331363
N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-2-(trifluoromethyl)benzamide
CID 44207068
4-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide
CID 44207069
3,4-difluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide
CID 44207312
2,6-difluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide
CID 44207314
2,4-difluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide
CID 44207547
2,3-difluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide
CID 44208454
(R)-9-fluoro-6-(1,1,1-trifluoro-3-methylbutan-2-ylamino)benzo[c][1,6]naphthyridin-1(2H)-one
CID 50925513
4-Fluoro-N-[4-(6-oxo-5,6-dihydro-benzo[c][1,8]naphthyridin-1-ylamino)-phenyl]-2-trifluoromethyl-benzamide
CID 58167984

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 118560944) is (3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is Cc1cccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)n1.
What is the InChIKey of (3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is DSSVYLYKHFPVGI-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H21F2N3O2/c1-17-5-4-8-24(31-17)32-27(34)25-22-6-2-3-7-23(22)28(35)33(21-15-13-20(30)14-16-21)26(25)18-9-11-19(29)12-10-18/h2-16,25-26H,1H3,(H,31,32,34)/t25-,26+/m1/s1.
What are the key properties of (3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 118560944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).