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

C23H16F5N3O3 — CID 166526778

IUPAC4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2c(C(F)F)cc(F)cc2[nH]1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C23H16F5N3O3/c1-31(23(33)17-6-10-12(21(27)28)2-9(24)3-16(10)29-17)19-8-34-7-18-20(19)11-4-14(25)15(26)5-13(11)22(32)30-18/h2-6,19,21,29H,7-8H2,1H3,(H,30,32)/t19-/m0/s1
InChIKeyAVTVNYVSRNZKRP-IBGZPJMESA-N
MW477.39 g/mol
LogP4.71
Rot. Bonds3

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

4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide (PubChem CID 166526778) has the molecular formula C23H16F5N3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide
PubChem CID166526778
Molecular FormulaC23H16F5N3O3
Molecular Weight477.39 g/mol
Exact Mass477.11
IUPAC Name4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2c(C(F)F)cc(F)cc2[nH]1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C23H16F5N3O3/c1-31(23(33)17-6-10-12(21(27)28)2-9(24)3-16(10)29-17)19-8-34-7-18-20(19)11-4-14(25)15(26)5-13(11)22(32)30-18/h2-6,19,21,29H,7-8H2,1H3,(H,30,32)/t19-/m0/s1
InChIKeyAVTVNYVSRNZKRP-IBGZPJMESA-N
XLogP4.71
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide (CID 166526778) is 4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide is CN(C(=O)c1cc2c(C(F)F)cc(F)cc2[nH]1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of 4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide?
The InChIKey is AVTVNYVSRNZKRP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H16F5N3O3/c1-31(23(33)17-6-10-12(21(27)28)2-9(24)3-16(10)29-17)19-8-34-7-18-20(19)11-4-14(25)15(26)5-13(11)22(32)30-18/h2-6,19,21,29H,7-8H2,1H3,(H,30,32)/t19-/m0/s1.
What are the key properties of 4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide?
4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 477.39 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166526778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).