5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid

C30H23ClF4N4O4S2 — CID 175711898

IUPAC5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2cscc2C(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4ccn(CC5(F)CCNCC5)c34)c2s1
InChIInChI=1S/C28H22ClFN4O2S2.C2HF3O2/c29-17-9-16-2-8-33(15-28(30)3-6-31-7-4-28)24(16)20(10-17)19-1-5-32-23-11-18(38-25(19)23)12-34-26(35)21-13-37-14-22(21)27(34)36;3-2(4,5)1(6)7/h1-2,5,8-11,13-14,31H,3-4,6-7,12,15H2;(H,6,7)
InChIKeyRVNYGIJAASZWML-UHFFFAOYSA-N
MW679.12 g/mol
LogP7.15
Rot. Bonds5

About 5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid

5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 175711898) has the molecular formula C30H23ClF4N4O4S2 and a molecular weight of 679.12 g/mol. Its IUPAC name is 5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid
PubChem CID175711898
Molecular FormulaC30H23ClF4N4O4S2
Molecular Weight679.12 g/mol
Exact Mass678.08
IUPAC Name5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2cscc2C(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4ccn(CC5(F)CCNCC5)c34)c2s1
InChIInChI=1S/C28H22ClFN4O2S2.C2HF3O2/c29-17-9-16-2-8-33(15-28(30)3-6-31-7-4-28)24(16)20(10-17)19-1-5-32-23-11-18(38-25(19)23)12-34-26(35)21-13-37-14-22(21)27(34)36;3-2(4,5)1(6)7/h1-2,5,8-11,13-14,31H,3-4,6-7,12,15H2;(H,6,7)
InChIKeyRVNYGIJAASZWML-UHFFFAOYSA-N
XLogP7.15
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.12
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid (CID 175711898) is 5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2cscc2C(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4ccn(CC5(F)CCNCC5)c34)c2s1.
What is the InChIKey of 5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is RVNYGIJAASZWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O2S2.C2HF3O2/c29-17-9-16-2-8-33(15-28(30)3-6-31-7-4-28)24(16)20(10-17)19-1-5-32-23-11-18(38-25(19)23)12-34-26(35)21-13-37-14-22(21)27(34)36;3-2(4,5)1(6)7/h1-2,5,8-11,13-14,31H,3-4,6-7,12,15H2;(H,6,7).
What are the key properties of 5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid?
5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 679.12 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175711898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).