(3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone

C18H21F3N4O — CID 162606778

IUPAC(3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone
SMILESCC1C2=C(C=CC1F)NCCC2C(=O)n1nc(N)c2c1CCC(F)(F)C2
InChIInChI=1S/C18H21F3N4O/c1-9-12(19)2-3-13-15(9)10(5-7-23-13)17(26)25-14-4-6-18(20,21)8-11(14)16(22)24-25/h2-3,9-10,12,23H,4-8H2,1H3,(H2,22,24)
InChIKeyCAZFZFDRGHVIGW-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.64
Rot. Bonds1

About (3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone

(3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone (PubChem CID 162606778) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is (3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone
PubChem CID162606778
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name(3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone
SMILESCC1C2=C(C=CC1F)NCCC2C(=O)n1nc(N)c2c1CCC(F)(F)C2
InChIInChI=1S/C18H21F3N4O/c1-9-12(19)2-3-13-15(9)10(5-7-23-13)17(26)25-14-4-6-18(20,21)8-11(14)16(22)24-25/h2-3,9-10,12,23H,4-8H2,1H3,(H2,22,24)
InChIKeyCAZFZFDRGHVIGW-UHFFFAOYSA-N
XLogP2.64
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone?
The IUPAC name of (3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone (CID 162606778) is (3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone.
What is the SMILES notation for (3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone?
The canonical SMILES for (3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone is CC1C2=C(C=CC1F)NCCC2C(=O)n1nc(N)c2c1CCC(F)(F)C2.
What is the InChIKey of (3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone?
The InChIKey is CAZFZFDRGHVIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-9-12(19)2-3-13-15(9)10(5-7-23-13)17(26)25-14-4-6-18(20,21)8-11(14)16(22)24-25/h2-3,9-10,12,23H,4-8H2,1H3,(H2,22,24).
What are the key properties of (3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone?
(3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone has a molecular weight of 366.39 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)-(6-fluoro-5-methyl-1,2,3,4,5,6-hexahydroquinolin-4-yl)methanone is sourced from PubChem (CID 162606778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).