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

C21H15F3N4O3 — CID 166526395

IUPACN-[(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
SMILESCN(C(=O)c1cc2cc(F)ncc2[nH]1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C21H15F3N4O3/c1-28(21(30)14-2-9-3-18(24)25-6-15(9)26-14)17-8-31-7-16-19(17)10-4-12(22)13(23)5-11(10)20(29)27-16/h2-6,17,26H,7-8H2,1H3,(H,27,29)/t17-/m1/s1
InChIKeyBUANJOKSZUPHIS-QGZVFWFLSA-N
MW428.37 g/mol
LogP3.17
Rot. Bonds2

About 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

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 (PubChem CID 166526395) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID166526395
Molecular FormulaC21H15F3N4O3
Molecular Weight428.37 g/mol
Exact Mass428.11
IUPAC NameN-[(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
SMILESCN(C(=O)c1cc2cc(F)ncc2[nH]1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C21H15F3N4O3/c1-28(21(30)14-2-9-3-18(24)25-6-15(9)26-14)17-8-31-7-16-19(17)10-4-12(22)13(23)5-11(10)20(29)27-16/h2-6,17,26H,7-8H2,1H3,(H,27,29)/t17-/m1/s1
InChIKeyBUANJOKSZUPHIS-QGZVFWFLSA-N
XLogP3.17
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 166526968
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)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide
CID 166526733
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]-6-methoxy-N-methyl-1H-indole-2-carboxamide
CID 166526220
7-chloro-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 166526707
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-4-isocyano-N-methyl-1H-indole-2-carboxamide
CID 171750583
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
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)c1cc2cc(F)ncc2[nH]1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of 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?
The InChIKey is BUANJOKSZUPHIS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H15F3N4O3/c1-28(21(30)14-2-9-3-18(24)25-6-15(9)26-14)17-8-31-7-16-19(17)10-4-12(22)13(23)5-11(10)20(29)27-16/h2-6,17,26H,7-8H2,1H3,(H,27,29)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 428.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166526395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).