5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

C27H30F4N6O2 — CID 167107888

IUPAC5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
SMILESCNc1nccn1Cc1cc(CN(C)C)c2c(c1)C(=O)N([C@@H](C)c1cc(OC(F)(F)F)c(F)cn1)CC21CC1
InChIInChI=1S/C27H30F4N6O2/c1-16(21-11-22(20(28)12-34-21)39-27(29,30)31)37-15-26(5-6-26)23-18(14-35(3)4)9-17(10-19(23)24(37)38)13-36-8-7-33-25(36)32-2/h7-12,16H,5-6,13-15H2,1-4H3,(H,32,33)/t16-/m0/s1
InChIKeyWOCYGGGRUDKPSH-INIZCTEOSA-N
MW546.57 g/mol
LogP4.72
Rot. Bonds8

About 5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 167107888) has the molecular formula C27H30F4N6O2 and a molecular weight of 546.57 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
PubChem CID167107888
Molecular FormulaC27H30F4N6O2
Molecular Weight546.57 g/mol
Exact Mass546.24
IUPAC Name5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
SMILESCNc1nccn1Cc1cc(CN(C)C)c2c(c1)C(=O)N([C@@H](C)c1cc(OC(F)(F)F)c(F)cn1)CC21CC1
InChIInChI=1S/C27H30F4N6O2/c1-16(21-11-22(20(28)12-34-21)39-27(29,30)31)37-15-26(5-6-26)23-18(14-35(3)4)9-17(10-19(23)24(37)38)13-36-8-7-33-25(36)32-2/h7-12,16H,5-6,13-15H2,1-4H3,(H,32,33)/t16-/m0/s1
InChIKeyWOCYGGGRUDKPSH-INIZCTEOSA-N
XLogP4.72
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The IUPAC name of 5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (CID 167107888) is 5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.
What is the SMILES notation for 5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The canonical SMILES for 5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is CNc1nccn1Cc1cc(CN(C)C)c2c(c1)C(=O)N([C@@H](C)c1cc(OC(F)(F)F)c(F)cn1)CC21CC1.
What is the InChIKey of 5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The InChIKey is WOCYGGGRUDKPSH-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30F4N6O2/c1-16(21-11-22(20(28)12-34-21)39-27(29,30)31)37-15-26(5-6-26)23-18(14-35(3)4)9-17(10-19(23)24(37)38)13-36-8-7-33-25(36)32-2/h7-12,16H,5-6,13-15H2,1-4H3,(H,32,33)/t16-/m0/s1.
What are the key properties of 5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 546.57 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 167107888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).