2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide

C42H48Cl2F2N10O4 — CID 138463166

IUPAC2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide
SMILESCCNC(=O)c1c(F)c(Cl)cc(C(C)c2nc(C)c3c(N)nccn23)c1OC(C)CCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N(C)C)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C42H48Cl2F2N10O4/c1-10-49-41(57)29-31(45)26(43)17-24(21(5)39-52-23(7)33-37(47)50-13-15-55(33)39)35(29)60-20(4)11-12-28-34-38(48)51-14-16-56(34)40(53-28)22(6)25-18-27(44)32(46)30(42(58)54(8)9)36(25)59-19(2)3/h13-22H,10-12H2,1-9H3,(H2,47,50)(H2,48,51)(H,49,57)
InChIKeyNTILMDMCTZAOJZ-UHFFFAOYSA-N
MW865.81 g/mol
LogP7.77
Rot. Bonds14

About 2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide

2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide (PubChem CID 138463166) has the molecular formula C42H48Cl2F2N10O4 and a molecular weight of 865.81 g/mol. Its IUPAC name is 2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide.

Molecular Properties

Compound Name2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide
PubChem CID138463166
Molecular FormulaC42H48Cl2F2N10O4
Molecular Weight865.81 g/mol
Exact Mass864.32
IUPAC Name2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide
SMILESCCNC(=O)c1c(F)c(Cl)cc(C(C)c2nc(C)c3c(N)nccn23)c1OC(C)CCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N(C)C)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C42H48Cl2F2N10O4/c1-10-49-41(57)29-31(45)26(43)17-24(21(5)39-52-23(7)33-37(47)50-13-15-55(33)39)35(29)60-20(4)11-12-28-34-38(48)51-14-16-56(34)40(53-28)22(6)25-18-27(44)32(46)30(42(58)54(8)9)36(25)59-19(2)3/h13-22H,10-12H2,1-9H3,(H2,47,50)(H2,48,51)(H,49,57)
InChIKeyNTILMDMCTZAOJZ-UHFFFAOYSA-N
XLogP7.77
TPSA180.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.81
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide?
The IUPAC name of 2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide (CID 138463166) is 2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide.
What is the SMILES notation for 2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide?
The canonical SMILES for 2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide is CCNC(=O)c1c(F)c(Cl)cc(C(C)c2nc(C)c3c(N)nccn23)c1OC(C)CCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N(C)C)c2OC(C)C)n2ccnc(N)c12.
What is the InChIKey of 2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide?
The InChIKey is NTILMDMCTZAOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48Cl2F2N10O4/c1-10-49-41(57)29-31(45)26(43)17-24(21(5)39-52-23(7)33-37(47)50-13-15-55(33)39)35(29)60-20(4)11-12-28-34-38(48)51-14-16-56(34)40(53-28)22(6)25-18-27(44)32(46)30(42(58)54(8)9)36(25)59-19(2)3/h13-22H,10-12H2,1-9H3,(H2,47,50)(H2,48,51)(H,49,57).
What are the key properties of 2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide?
2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide has a molecular weight of 865.81 g/mol, XLogP of 7.77, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-amino-3-[1-[5-chloro-3-(dimethylcarbamoyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]imidazo[1,5-a]pyrazin-1-yl]butan-2-yloxy]-3-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-N-ethyl-6-fluorobenzamide is sourced from PubChem (CID 138463166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).