(2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide

C22H17F4N3O3 — CID 166526420

IUPAC(2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
SMILESCN(C(=O)[C@@H]1Cc2c(F)cc(F)cc2N1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H17F4N3O3/c1-29(22(31)17-6-12-13(24)2-9(23)3-16(12)27-17)19-8-32-7-18-20(19)10-4-14(25)15(26)5-11(10)21(30)28-18/h2-5,17,19,27H,6-8H2,1H3,(H,28,30)/t17-,19+/m0/s1
InChIKeyVQWJGYNBJLFBTI-PKOBYXMFSA-N
MW447.39 g/mol
LogP3.15
Rot. Bonds2

About (2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide

(2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 166526420) has the molecular formula C22H17F4N3O3 and a molecular weight of 447.39 g/mol. Its IUPAC name is (2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
PubChem CID166526420
Molecular FormulaC22H17F4N3O3
Molecular Weight447.39 g/mol
Exact Mass447.12
IUPAC Name(2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
SMILESCN(C(=O)[C@@H]1Cc2c(F)cc(F)cc2N1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H17F4N3O3/c1-29(22(31)17-6-12-13(24)2-9(23)3-16(12)27-17)19-8-32-7-18-20(19)10-4-14(25)15(26)5-11(10)21(30)28-18/h2-5,17,19,27H,6-8H2,1H3,(H,28,30)/t17-,19+/m0/s1
InChIKeyVQWJGYNBJLFBTI-PKOBYXMFSA-N
XLogP3.15
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-5,6-difluoro-N-methyl-2,3-dihydro-1H-indene-2-carboxamide
CID 166526595
N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 166526325
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-(4-fluorophenoxy)-N-methylbenzamide
CID 166525975
4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide
CID 166526545
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(3-fluorophenyl)-N-methylbenzamide
CID 167525062
4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide
CID 166525974
N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(3-fluorophenoxy)-N-methylbenzamide
CID 166526093
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(3-fluorophenoxy)-N-methylbenzamide
CID 166526297
N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide
CID 166526544
3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide
CID 166526199
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluorophenoxy)-N-methylbenzamide
CID 166526345
5-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 166526835

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide (CID 166526420) is (2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide is CN(C(=O)[C@@H]1Cc2c(F)cc(F)cc2N1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of (2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The InChIKey is VQWJGYNBJLFBTI-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H17F4N3O3/c1-29(22(31)17-6-12-13(24)2-9(23)3-16(12)27-17)19-8-32-7-18-20(19)10-4-14(25)15(26)5-11(10)21(30)28-18/h2-5,17,19,27H,6-8H2,1H3,(H,28,30)/t17-,19+/m0/s1.
What are the key properties of (2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide?
(2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 447.39 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 166526420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).