[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine

C70H61F6N7O3S2 — CID 160604757

IUPAC[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine
SMILESNCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2s1.O=C(CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2s1)N1Cc2ccncc2C1.c1cc2c(cn1)CNC2
InChIInChI=1S/C36H30F3N3O2S.C27H23F3N2OS.C7H8N2/c37-30-7-5-24(6-8-30)32-19-27(23-1-3-25(4-2-23)35(44)41-15-12-36(38,39)13-16-41)17-28-18-31(45-34(28)32)9-10-33(43)42-21-26-11-14-40-20-29(26)22-42;28-22-7-5-18(6-8-22)24-15-20(13-21-14-23(16-31)34-25(21)24)17-1-3-19(4-2-17)26(33)32-11-9-27(29,30)10-12-32;1-2-8-4-7-5-9-3-6(1)7/h1-8,11,14,17-20H,9-10,12-13,15-16,21-22H2;1-8,13-15H,9-12,16,31H2;1-2,4,9H,3,5H2
InChIKeyRESQRKZMVAFRNX-UHFFFAOYSA-N
MW1226.43 g/mol
LogP15.50
Rot. Bonds10

About [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine

[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 160604757) has the molecular formula C70H61F6N7O3S2 and a molecular weight of 1226.43 g/mol. Its IUPAC name is [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID160604757
Molecular FormulaC70H61F6N7O3S2
Molecular Weight1226.43 g/mol
Exact Mass1225.42
IUPAC Name[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine
SMILESNCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2s1.O=C(CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2s1)N1Cc2ccncc2C1.c1cc2c(cn1)CNC2
InChIInChI=1S/C36H30F3N3O2S.C27H23F3N2OS.C7H8N2/c37-30-7-5-24(6-8-30)32-19-27(23-1-3-25(4-2-23)35(44)41-15-12-36(38,39)13-16-41)17-28-18-31(45-34(28)32)9-10-33(43)42-21-26-11-14-40-20-29(26)22-42;28-22-7-5-18(6-8-22)24-15-20(13-21-14-23(16-31)34-25(21)24)17-1-3-19(4-2-17)26(33)32-11-9-27(29,30)10-12-32;1-2-8-4-7-5-9-3-6(1)7/h1-8,11,14,17-20H,9-10,12-13,15-16,21-22H2;1-8,13-15H,9-12,16,31H2;1-2,4,9H,3,5H2
InChIKeyRESQRKZMVAFRNX-UHFFFAOYSA-N
XLogP15.50
TPSA124.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.43
LogP ≤ 515.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine with MolForge

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Related Compounds

(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide
CID 121428014
N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 130187746
1-[(6-Aminopyridin-3-yl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea
CID 130187805
N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 130187859
6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 142391884
3-[5-[4-(4,4-Difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one
CID 160604758
N-[(4-dibenzothiophen-4-ylsulfonylphenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide;N-[[4-(3,4-difluorophenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
CID 88919933
4-[5-But-1-ynyl-2-(4-fluorophenyl)thiophen-3-yl]pyridine;4-[2-(4-fluorophenyl)-5-pentylthiophen-3-yl]pyridine;1-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]ethanone;1-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pentan-1-one;[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]-piperazin-1-ylmethanone
CID 161235302

Frequently Asked Questions

What is the IUPAC name of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine (CID 160604757) is [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine is NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2s1.O=C(CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2s1)N1Cc2ccncc2C1.c1cc2c(cn1)CNC2.
What is the InChIKey of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is RESQRKZMVAFRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N3O2S.C27H23F3N2OS.C7H8N2/c37-30-7-5-24(6-8-30)32-19-27(23-1-3-25(4-2-23)35(44)41-15-12-36(38,39)13-16-41)17-28-18-31(45-34(28)32)9-10-33(43)42-21-26-11-14-40-20-29(26)22-42;28-22-7-5-18(6-8-22)24-15-20(13-21-14-23(16-31)34-25(21)24)17-1-3-19(4-2-17)26(33)32-11-9-27(29,30)10-12-32;1-2-8-4-7-5-9-3-6(1)7/h1-8,11,14,17-20H,9-10,12-13,15-16,21-22H2;1-8,13-15H,9-12,16,31H2;1-2,4,9H,3,5H2.
What are the key properties of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine?
[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 1226.43 g/mol, XLogP of 15.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzothiophen-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 160604757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).