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

C23H17F4N3O3 — CID 166525870

IUPAC6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2cc(F)c(C(F)F)cc2[nH]1)[C@@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C23H17F4N3O3/c1-30(23(32)17-5-10-4-15(25)14(21(26)27)7-16(10)28-17)19-9-33-8-18-20(19)12-3-2-11(24)6-13(12)22(31)29-18/h2-7,19,21,28H,8-9H2,1H3,(H,29,31)/t19-/m1/s1
InChIKeyQIIZWOBYVMMWGB-LJQANCHMSA-N
MW459.40 g/mol
LogP4.57
Rot. Bonds3

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

6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide (PubChem CID 166525870) has the molecular formula C23H17F4N3O3 and a molecular weight of 459.40 g/mol. Its IUPAC name is 6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide
PubChem CID166525870
Molecular FormulaC23H17F4N3O3
Molecular Weight459.40 g/mol
Exact Mass459.12
IUPAC Name6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2cc(F)c(C(F)F)cc2[nH]1)[C@@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C23H17F4N3O3/c1-30(23(32)17-5-10-4-15(25)14(21(26)27)7-16(10)28-17)19-9-33-8-18-20(19)12-3-2-11(24)6-13(12)22(31)29-18/h2-7,19,21,28H,8-9H2,1H3,(H,29,31)/t19-/m1/s1
InChIKeyQIIZWOBYVMMWGB-LJQANCHMSA-N
XLogP4.57
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(difluoromethyl)-6-fluoro-N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-1H-indole-2-carboxamide
CID 166526623
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 166526733
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
4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide
CID 166526574
N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide
CID 166527009
N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N,4-dimethyl-1H-indole-2-carboxamide
CID 166526652
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-methoxy-N-methyl-1H-indole-2-carboxamide
CID 166526220
4-(difluoromethyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-fluoro-N-methyl-1H-indole-2-carboxamide
CID 166526011
N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-ethyl-N-methyl-1H-indole-2-carboxamide
CID 166526478
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 166526395
4-chloro-N-[(1S)-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 166526738
N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 166526836

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of 6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide (CID 166525870) is 6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide is CN(C(=O)c1cc2cc(F)c(C(F)F)cc2[nH]1)[C@@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21.
What is the InChIKey of 6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide?
The InChIKey is QIIZWOBYVMMWGB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H17F4N3O3/c1-30(23(32)17-5-10-4-15(25)14(21(26)27)7-16(10)28-17)19-9-33-8-18-20(19)12-3-2-11(24)6-13(12)22(31)29-18/h2-7,19,21,28H,8-9H2,1H3,(H,29,31)/t19-/m1/s1.
What are the key properties of 6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide?
6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide has a molecular weight of 459.40 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166525870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).