(3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone

C17H20F2N4O — CID 165081763

IUPAC(3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone
SMILESNc1c2c(nn1C(=O)C1CCNC3C=CC(F)=CC31)CCC(F)C2
InChIInChI=1S/C17H20F2N4O/c18-9-1-3-14-12(7-9)11(5-6-21-14)17(24)23-16(20)13-8-10(19)2-4-15(13)22-23/h1,3,7,10-12,14,21H,2,4-6,8,20H2
InChIKeyVFXPEBOLDNUIQK-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.95
Rot. Bonds1

About (3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone

(3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone (PubChem CID 165081763) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is (3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone
PubChem CID165081763
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name(3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone
SMILESNc1c2c(nn1C(=O)C1CCNC3C=CC(F)=CC31)CCC(F)C2
InChIInChI=1S/C17H20F2N4O/c18-9-1-3-14-12(7-9)11(5-6-21-14)17(24)23-16(20)13-8-10(19)2-4-15(13)22-23/h1,3,7,10-12,14,21H,2,4-6,8,20H2
InChIKeyVFXPEBOLDNUIQK-UHFFFAOYSA-N
XLogP1.95
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

US10118930, Example 333
CID 137018656
[(4aR)-6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl]-(3-amino-6-methyl-4,5,6,7-tetrahydroindazol-2-yl)methanone
CID 164104125
ethane;N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-2-(1-methylcyclopropyl)acetamide
CID 177339372
2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane
CID 177339374
(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
N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide
CID 177339346
N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-2-(1-methylcyclopropyl)acetamide
CID 177339373
2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide
CID 177339375
4-[2-cyclopropyl-3-(1,3-dimethylcyclohexyl)-7-oxo-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 136473955
(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-[(4S)-4,5,6,7-tetrahydro-1H-inden-4-yl]methanone
CID 158416530
(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(4,5,6,7-tetrahydro-1H-inden-4-yl)methanone
CID 158416531
(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-[(4R)-4,5,6,7-tetrahydro-1H-inden-4-yl]methanone
CID 158416532

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone?
The IUPAC name of (3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone (CID 165081763) is (3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone.
What is the SMILES notation for (3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone?
The canonical SMILES for (3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone is Nc1c2c(nn1C(=O)C1CCNC3C=CC(F)=CC31)CCC(F)C2.
What is the InChIKey of (3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone?
The InChIKey is VFXPEBOLDNUIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O/c18-9-1-3-14-12(7-9)11(5-6-21-14)17(24)23-16(20)13-8-10(19)2-4-15(13)22-23/h1,3,7,10-12,14,21H,2,4-6,8,20H2.
What are the key properties of (3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone?
(3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone has a molecular weight of 334.37 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-fluoro-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4,4a,8a-hexahydroquinolin-4-yl)methanone is sourced from PubChem (CID 165081763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).