(5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one

C17H12F3N3O — CID 170178334

IUPAC(5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
SMILESNC1=NC(=O)[C@@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H12F3N3O/c18-17(19,20)9-3-4-10-12(8-9)16(15(24)23-14(10)21)6-5-13-11(16)2-1-7-22-13/h1-4,7-8H,5-6H2,(H2,21,23,24)/t16-/m1/s1
InChIKeyUOJBPFCFGQNFED-MRXNPFEDSA-N
MW331.30 g/mol
LogP2.58
Rot. Bonds

About (5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one

(5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (PubChem CID 170178334) has the molecular formula C17H12F3N3O and a molecular weight of 331.30 g/mol. Its IUPAC name is (5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.

Molecular Properties

Compound Name(5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
PubChem CID170178334
Molecular FormulaC17H12F3N3O
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name(5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
SMILESNC1=NC(=O)[C@@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H12F3N3O/c18-17(19,20)9-3-4-10-12(8-9)16(15(24)23-14(10)21)6-5-13-11(16)2-1-7-22-13/h1-4,7-8H,5-6H2,(H2,21,23,24)/t16-/m1/s1
InChIKeyUOJBPFCFGQNFED-MRXNPFEDSA-N
XLogP2.58
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one with MolForge

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Related Compounds

6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione
CID 170178424
(5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178733
6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178183
5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one
CID 170178075
5-(aminomethyl)-6,7-dihydrocyclopenta[b]pyridin-5-ol
CID 83905435
5-(trifluoromethyl)-7,8-dihydro-6H-quinolin-5-ol
CID 137333292
5-(aminomethyl)-7,8-dihydro-6H-quinolin-5-ol
CID 3662395
2-[2,4-bis(trifluoromethyl)phenyl]-3-fluoropyridine
CID 130181953
2-pyrimidin-2-yl-4-(trifluoromethyl)phenolate
CID 153435357
5-hydroxy-6,7-dihydrocyclopenta[b]pyridine-5-carboxylic acid
CID 83906286
8-[2-methyl-4-(trifluoromethyl)phenyl]quinoline
CID 126516375
1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one
CID 155432053

Frequently Asked Questions

What is the IUPAC name of (5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The IUPAC name of (5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (CID 170178334) is (5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.
What is the SMILES notation for (5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The canonical SMILES for (5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is NC1=NC(=O)[C@@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of (5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The InChIKey is UOJBPFCFGQNFED-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H12F3N3O/c18-17(19,20)9-3-4-10-12(8-9)16(15(24)23-14(10)21)6-5-13-11(16)2-1-7-22-13/h1-4,7-8H,5-6H2,(H2,21,23,24)/t16-/m1/s1.
What are the key properties of (5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
(5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one has a molecular weight of 331.30 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is sourced from PubChem (CID 170178334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).