N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C30H26ClFN6OS — CID 16679645

IUPACN-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESNc1nccn2c(C3CCC(CNC(=O)c4sc5cc(F)ccc5c4Cl)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C30H26ClFN6OS/c31-24-20-10-9-19(32)14-23(20)40-27(24)30(39)35-15-16-5-7-17(8-6-16)29-37-25(26-28(33)34-11-12-38(26)29)22-13-18-3-1-2-4-21(18)36-22/h1-4,9-14,16-17,36H,5-8,15H2,(H2,33,34)(H,35,39)
InChIKeyPUVNRDGETLEBQA-UHFFFAOYSA-N
MW573.10 g/mol
LogP7.17
Rot. Bonds5

About N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 16679645) has the molecular formula C30H26ClFN6OS and a molecular weight of 573.10 g/mol. Its IUPAC name is N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID16679645
Molecular FormulaC30H26ClFN6OS
Molecular Weight573.10 g/mol
Exact Mass572.16
IUPAC NameN-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESNc1nccn2c(C3CCC(CNC(=O)c4sc5cc(F)ccc5c4Cl)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C30H26ClFN6OS/c31-24-20-10-9-19(32)14-23(20)40-27(24)30(39)35-15-16-5-7-17(8-6-16)29-37-25(26-28(33)34-11-12-38(26)29)22-13-18-3-1-2-4-21(18)36-22/h1-4,9-14,16-17,36H,5-8,15H2,(H2,33,34)(H,35,39)
InChIKeyPUVNRDGETLEBQA-UHFFFAOYSA-N
XLogP7.17
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.10
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 16679645) is N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is Nc1nccn2c(C3CCC(CNC(=O)c4sc5cc(F)ccc5c4Cl)CC3)nc(-c3cc4ccccc4[nH]3)c12.
What is the InChIKey of N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is PUVNRDGETLEBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6OS/c31-24-20-10-9-19(32)14-23(20)40-27(24)30(39)35-15-16-5-7-17(8-6-16)29-37-25(26-28(33)34-11-12-38(26)29)22-13-18-3-1-2-4-21(18)36-22/h1-4,9-14,16-17,36H,5-8,15H2,(H2,33,34)(H,35,39).
What are the key properties of N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 573.10 g/mol, XLogP of 7.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16679645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).