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

C36H30F3N3O2S — CID 160604758

IUPAC3-[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
SMILESO=C(CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2s1)N1Cc2ccncc2C1
InChIInChI=1S/C36H30F3N3O2S/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/h1-8,11,14,17-20H,9-10,12-13,15-16,21-22H2
InChIKeyFPCZHDXUWTYVMB-UHFFFAOYSA-N
MW625.72 g/mol
LogP8.12
Rot. Bonds6

About 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

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 (PubChem CID 160604758) has the molecular formula C36H30F3N3O2S and a molecular weight of 625.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID160604758
Molecular FormulaC36H30F3N3O2S
Molecular Weight625.72 g/mol
Exact Mass625.20
IUPAC Name3-[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
SMILESO=C(CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2s1)N1Cc2ccncc2C1
InChIInChI=1S/C36H30F3N3O2S/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/h1-8,11,14,17-20H,9-10,12-13,15-16,21-22H2
InChIKeyFPCZHDXUWTYVMB-UHFFFAOYSA-N
XLogP8.12
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]thiophene-2-carboxamide
CID 73350994
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(4-phenyl-3-pyridinyl)methyl]thiophene-3-carboxamide
CID 73350995
N-methyl-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-6-carboxamide
CID 137660787
(6-fluoro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-pyridin-3-ylmethanone
CID 137639288
N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 71456834
N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
CID 162639576
N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide
CID 162639578
4-(3-pyridyl)-N-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
CID 162639593
4-(3-pyridyl)-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide
CID 162639595
N-ethyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-3-carboxamide
CID 6469624
3-[1-(1-Benzothiophene-2-carbonyl)piperidin-4-YL]-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indole
CID 46089957
3-[1-(1-Benzothiophene-2-carbonyl)piperidin-4-YL]-1-[(3-fluorophenyl)methyl]-1H-indole
CID 46089964

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2s1)N1Cc2ccncc2C1.
What is the InChIKey of 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?
The InChIKey is FPCZHDXUWTYVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N3O2S/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/h1-8,11,14,17-20H,9-10,12-13,15-16,21-22H2.
What are the key properties of 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?
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 has a molecular weight of 625.72 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160604758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).