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

C48H56Cl2F2N10O7 — CID 138462921

IUPAC5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-6-propan-2-yloxybenzamide
SMILESCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NCC3CCOCC3)c2OC(C)CNc2nccn3c(C(C)c4cc(Cl)c(F)c(C(=O)NCC5(O)COC5)c4OC(C)C)nc(C)c23)n2ccnc(N)c12
InChIInChI=1S/C48H56Cl2F2N10O7/c1-23(2)68-40-30(16-32(49)36(51)34(40)47(64)58-20-48(65)21-67-22-48)25(4)45-60-28(7)39-43(55-11-13-62(39)45)56-18-24(3)69-41-31(26(5)44-59-27(6)38-42(53)54-10-12-61(38)44)17-33(50)37(52)35(41)46(63)57-19-29-8-14-66-15-9-29/h10-13,16-17,23-26,29,65H,8-9,14-15,18-22H2,1-7H3,(H2,53,54)(H,55,56)(H,57,63)(H,58,64)
InChIKeyAQUMAMWMPWDZDW-UHFFFAOYSA-N
MW993.94 g/mol
LogP7.17
Rot. Bonds17

About 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-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-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-6-propan-2-yloxybenzamide (PubChem CID 138462921) has the molecular formula C48H56Cl2F2N10O7 and a molecular weight of 993.94 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-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-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-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-6-propan-2-yloxybenzamide
PubChem CID138462921
Molecular FormulaC48H56Cl2F2N10O7
Molecular Weight993.94 g/mol
Exact Mass992.37
IUPAC Name5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-6-propan-2-yloxybenzamide
SMILESCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NCC3CCOCC3)c2OC(C)CNc2nccn3c(C(C)c4cc(Cl)c(F)c(C(=O)NCC5(O)COC5)c4OC(C)C)nc(C)c23)n2ccnc(N)c12
InChIInChI=1S/C48H56Cl2F2N10O7/c1-23(2)68-40-30(16-32(49)36(51)34(40)47(64)58-20-48(65)21-67-22-48)25(4)45-60-28(7)39-43(55-11-13-62(39)45)56-18-24(3)69-41-31(26(5)44-59-27(6)38-42(53)54-10-12-61(38)44)17-33(50)37(52)35(41)46(63)57-19-29-8-14-66-15-9-29/h10-13,16-17,23-26,29,65H,8-9,14-15,18-22H2,1-7H3,(H2,53,54)(H,55,56)(H,57,63)(H,58,64)
InChIKeyAQUMAMWMPWDZDW-UHFFFAOYSA-N
XLogP7.17
TPSA213.78 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.94
LogP ≤ 57.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-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-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-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-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-6-propan-2-yloxybenzamide (CID 138462921) is 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-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-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-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-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-6-propan-2-yloxybenzamide is Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NCC3CCOCC3)c2OC(C)CNc2nccn3c(C(C)c4cc(Cl)c(F)c(C(=O)NCC5(O)COC5)c4OC(C)C)nc(C)c23)n2ccnc(N)c12.
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-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-6-propan-2-yloxybenzamide?
The InChIKey is AQUMAMWMPWDZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56Cl2F2N10O7/c1-23(2)68-40-30(16-32(49)36(51)34(40)47(64)58-20-48(65)21-67-22-48)25(4)45-60-28(7)39-43(55-11-13-62(39)45)56-18-24(3)69-41-31(26(5)44-59-27(6)38-42(53)54-10-12-61(38)44)17-33(50)37(52)35(41)46(63)57-19-29-8-14-66-15-9-29/h10-13,16-17,23-26,29,65H,8-9,14-15,18-22H2,1-7H3,(H2,53,54)(H,55,56)(H,57,63)(H,58,64).
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-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-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-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-6-propan-2-yloxybenzamide has a molecular weight of 993.94 g/mol, XLogP of 7.17, 17 rotatable bonds, 5 hydrogen bond donors, and 15 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-(oxan-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-N-[(3-hydroxyoxetan-3-yl)methyl]-6-propan-2-yloxybenzamide is sourced from PubChem (CID 138462921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).