5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide

C52H58Cl2F2N10O6 — CID 138463165

IUPAC5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide
SMILESCOc1ccc(NC(=O)c2c(F)c(Cl)cc(C(C)c3nc(C)c4c(NCC(C)Oc5c(C(C)c6nc(C)c7c(N)nccn67)cc(Cl)c(F)c5C(=O)NCCC5CCOCC5)nccn34)c2OC(C)C)cc1
InChIInChI=1S/C52H58Cl2F2N10O6/c1-26(2)71-45-35(23-38(54)42(56)40(45)52(68)64-33-9-11-34(69-8)12-10-33)28(4)50-63-31(7)44-48(59-18-20-66(44)50)61-25-27(3)72-46-36(29(5)49-62-30(6)43-47(57)58-17-19-65(43)49)24-37(53)41(55)39(46)51(67)60-16-13-32-14-21-70-22-15-32/h9-12,17-20,23-24,26-29,32H,13-16,21-22,25H2,1-8H3,(H2,57,58)(H,59,61)(H,60,67)(H,64,68)
InChIKeyUFBORLNQDWNFHH-UHFFFAOYSA-N
MW1028.00 g/mol
LogP10.33
Rot. Bonds18

About 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide

5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide (PubChem CID 138463165) has the molecular formula C52H58Cl2F2N10O6 and a molecular weight of 1028.00 g/mol. Its IUPAC name is 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide
PubChem CID138463165
Molecular FormulaC52H58Cl2F2N10O6
Molecular Weight1028.00 g/mol
Exact Mass1026.39
IUPAC Name5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide
SMILESCOc1ccc(NC(=O)c2c(F)c(Cl)cc(C(C)c3nc(C)c4c(NCC(C)Oc5c(C(C)c6nc(C)c7c(N)nccn67)cc(Cl)c(F)c5C(=O)NCCC5CCOCC5)nccn34)c2OC(C)C)cc1
InChIInChI=1S/C52H58Cl2F2N10O6/c1-26(2)71-45-35(23-38(54)42(56)40(45)52(68)64-33-9-11-34(69-8)12-10-33)28(4)50-63-31(7)44-48(59-18-20-66(44)50)61-25-27(3)72-46-36(29(5)49-62-30(6)43-47(57)58-17-19-65(43)49)24-37(53)41(55)39(46)51(67)60-16-13-32-14-21-70-22-15-32/h9-12,17-20,23-24,26-29,32H,13-16,21-22,25H2,1-8H3,(H2,57,58)(H,59,61)(H,60,67)(H,64,68)
InChIKeyUFBORLNQDWNFHH-UHFFFAOYSA-N
XLogP10.33
TPSA193.55 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.00
LogP ≤ 510.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide?
The IUPAC name of 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide (CID 138463165) is 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide?
The canonical SMILES for 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide is COc1ccc(NC(=O)c2c(F)c(Cl)cc(C(C)c3nc(C)c4c(NCC(C)Oc5c(C(C)c6nc(C)c7c(N)nccn67)cc(Cl)c(F)c5C(=O)NCCC5CCOCC5)nccn34)c2OC(C)C)cc1.
What is the InChIKey of 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide?
The InChIKey is UFBORLNQDWNFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58Cl2F2N10O6/c1-26(2)71-45-35(23-38(54)42(56)40(45)52(68)64-33-9-11-34(69-8)12-10-33)28(4)50-63-31(7)44-48(59-18-20-66(44)50)61-25-27(3)72-46-36(29(5)49-62-30(6)43-47(57)58-17-19-65(43)49)24-37(53)41(55)39(46)51(67)60-16-13-32-14-21-70-22-15-32/h9-12,17-20,23-24,26-29,32H,13-16,21-22,25H2,1-8H3,(H2,57,58)(H,59,61)(H,60,67)(H,64,68).
What are the key properties of 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide?
5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide has a molecular weight of 1028.00 g/mol, XLogP of 10.33, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-[2-(oxan-4-yl)ethylcarbamoyl]phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide is sourced from PubChem (CID 138463165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).