N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C30H28ClFN6OS — CID 143469312

IUPACN-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCCC(CCCCNC(=O)c1sc2cc(F)ccc2c1Cl)c1nc(-c2cc3ccccc3[nH]2)c2c(N)nccn12
InChIInChI=1S/C30H28ClFN6OS/c1-2-17(7-5-6-12-35-30(39)27-24(31)20-11-10-19(32)16-23(20)40-27)29-37-25(26-28(33)34-13-14-38(26)29)22-15-18-8-3-4-9-21(18)36-22/h3-4,8-11,13-17,36H,2,5-7,12H2,1H3,(H2,33,34)(H,35,39)
InChIKeySVUKYGUUPIWPDB-UHFFFAOYSA-N
MW575.11 g/mol
LogP7.56
Rot. Bonds9

About N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 143469312) has the molecular formula C30H28ClFN6OS and a molecular weight of 575.11 g/mol. Its IUPAC name is N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID143469312
Molecular FormulaC30H28ClFN6OS
Molecular Weight575.11 g/mol
Exact Mass574.17
IUPAC NameN-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCCC(CCCCNC(=O)c1sc2cc(F)ccc2c1Cl)c1nc(-c2cc3ccccc3[nH]2)c2c(N)nccn12
InChIInChI=1S/C30H28ClFN6OS/c1-2-17(7-5-6-12-35-30(39)27-24(31)20-11-10-19(32)16-23(20)40-27)29-37-25(26-28(33)34-13-14-38(26)29)22-15-18-8-3-4-9-21(18)36-22/h3-4,8-11,13-17,36H,2,5-7,12H2,1H3,(H2,33,34)(H,35,39)
InChIKeySVUKYGUUPIWPDB-UHFFFAOYSA-N
XLogP7.56
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

US11098041, Example 132
CID 121249676
2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 11754261
3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide
CID 44524104
4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide
CID 44524105
3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide
CID 44524107
N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 44525927
US9999619, Example 93
CID 67390199
US9999619, Example 92
CID 67391547
3-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[2-(1H-imidazol-2-yl)ethyl]quinoxaline-6-carboxamide
CID 118453994
3-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463781
2-(5-chlorothiophen-2-yl)-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463813
US11098041, Example 130
CID 121249982

Frequently Asked Questions

What is the IUPAC name of N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 143469312) is N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is CCC(CCCCNC(=O)c1sc2cc(F)ccc2c1Cl)c1nc(-c2cc3ccccc3[nH]2)c2c(N)nccn12.
What is the InChIKey of N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is SVUKYGUUPIWPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6OS/c1-2-17(7-5-6-12-35-30(39)27-24(31)20-11-10-19(32)16-23(20)40-27)29-37-25(26-28(33)34-13-14-38(26)29)22-15-18-8-3-4-9-21(18)36-22/h3-4,8-11,13-17,36H,2,5-7,12H2,1H3,(H2,33,34)(H,35,39).
What are the key properties of N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 575.11 g/mol, XLogP of 7.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]heptyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143469312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).