5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide

C48H58Cl2F2N10O6 — CID 138463085

IUPAC5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide
SMILESCOC1CCCN(C(=O)c2c(F)c(Cl)cc(C(C)c3nc(C)c4c(N)nccn34)c2OC(C)CCc2nc(C(C)c3cc(Cl)c(F)c(C(=O)NC(C)C(C)O)c3OC(C)C)n3ccnc(N)c23)C1
InChIInChI=1S/C48H58Cl2F2N10O6/c1-22(2)67-41-30(19-32(49)37(51)35(41)47(64)58-26(6)28(8)63)25(5)46-59-34(40-44(54)56-15-18-62(40)46)13-12-23(3)68-42-31(24(4)45-57-27(7)39-43(53)55-14-17-61(39)45)20-33(50)38(52)36(42)48(65)60-16-10-11-29(21-60)66-9/h14-15,17-20,22-26,28-29,63H,10-13,16,21H2,1-9H3,(H2,53,55)(H2,54,56)(H,58,64)
InChIKeyGSJKTIMFIUQVSW-UHFFFAOYSA-N
MW979.96 g/mol
LogP8.07
Rot. Bonds16

About 5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide

5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide (PubChem CID 138463085) has the molecular formula C48H58Cl2F2N10O6 and a molecular weight of 979.96 g/mol. Its IUPAC name is 5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide
PubChem CID138463085
Molecular FormulaC48H58Cl2F2N10O6
Molecular Weight979.96 g/mol
Exact Mass978.39
IUPAC Name5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide
SMILESCOC1CCCN(C(=O)c2c(F)c(Cl)cc(C(C)c3nc(C)c4c(N)nccn34)c2OC(C)CCc2nc(C(C)c3cc(Cl)c(F)c(C(=O)NC(C)C(C)O)c3OC(C)C)n3ccnc(N)c23)C1
InChIInChI=1S/C48H58Cl2F2N10O6/c1-22(2)67-41-30(19-32(49)37(51)35(41)47(64)58-26(6)28(8)63)25(5)46-59-34(40-44(54)56-15-18-62(40)46)13-12-23(3)68-42-31(24(4)45-57-27(7)39-43(53)55-14-17-61(39)45)20-33(50)38(52)36(42)48(65)60-16-10-11-29(21-60)66-9/h14-15,17-20,22-26,28-29,63H,10-13,16,21H2,1-9H3,(H2,53,55)(H2,54,56)(H,58,64)
InChIKeyGSJKTIMFIUQVSW-UHFFFAOYSA-N
XLogP8.07
TPSA209.75 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.96
LogP ≤ 58.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide?
The IUPAC name of 5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide (CID 138463085) is 5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide?
The canonical SMILES for 5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide is COC1CCCN(C(=O)c2c(F)c(Cl)cc(C(C)c3nc(C)c4c(N)nccn34)c2OC(C)CCc2nc(C(C)c3cc(Cl)c(F)c(C(=O)NC(C)C(C)O)c3OC(C)C)n3ccnc(N)c23)C1.
What is the InChIKey of 5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide?
The InChIKey is GSJKTIMFIUQVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58Cl2F2N10O6/c1-22(2)67-41-30(19-32(49)37(51)35(41)47(64)58-26(6)28(8)63)25(5)46-59-34(40-44(54)56-15-18-62(40)46)13-12-23(3)68-42-31(24(4)45-57-27(7)39-43(53)55-14-17-61(39)45)20-33(50)38(52)36(42)48(65)60-16-10-11-29(21-60)66-9/h14-15,17-20,22-26,28-29,63H,10-13,16,21H2,1-9H3,(H2,53,55)(H2,54,56)(H,58,64).
What are the key properties of 5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide?
5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide has a molecular weight of 979.96 g/mol, XLogP of 8.07, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[8-amino-1-[3-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(3-methoxypiperidine-1-carbonyl)phenoxy]butyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-(3-hydroxybutan-2-yl)-6-propan-2-yloxybenzamide is sourced from PubChem (CID 138463085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).