(3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone

C18H21F3N4O — CID 162606777

IUPAC(3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone
SMILESCN1C2CCC(F)(F)CC2=C(N)N1C(=O)C1CCNc2ccc(F)cc21
InChIInChI=1S/C18H21F3N4O/c1-24-15-4-6-18(20,21)9-13(15)16(22)25(24)17(26)11-5-7-23-14-3-2-10(19)8-12(11)14/h2-3,8,11,15,23H,4-7,9,22H2,1H3
InChIKeyZMVXTORQARDIOU-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.77
Rot. Bonds1

About (3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone

(3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone (PubChem CID 162606777) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is (3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone
PubChem CID162606777
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name(3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone
SMILESCN1C2CCC(F)(F)CC2=C(N)N1C(=O)C1CCNc2ccc(F)cc21
InChIInChI=1S/C18H21F3N4O/c1-24-15-4-6-18(20,21)9-13(15)16(22)25(24)17(26)11-5-7-23-14-3-2-10(19)8-12(11)14/h2-3,8,11,15,23H,4-7,9,22H2,1H3
InChIKeyZMVXTORQARDIOU-UHFFFAOYSA-N
XLogP2.77
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone?
The IUPAC name of (3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone (CID 162606777) is (3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone.
What is the SMILES notation for (3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone?
The canonical SMILES for (3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone is CN1C2CCC(F)(F)CC2=C(N)N1C(=O)C1CCNc2ccc(F)cc21.
What is the InChIKey of (3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone?
The InChIKey is ZMVXTORQARDIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-24-15-4-6-18(20,21)9-13(15)16(22)25(24)17(26)11-5-7-23-14-3-2-10(19)8-12(11)14/h2-3,8,11,15,23H,4-7,9,22H2,1H3.
What are the key properties of (3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone?
(3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone has a molecular weight of 366.39 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5,5-difluoro-1-methyl-4,6,7,7a-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone is sourced from PubChem (CID 162606777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).