5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide

C49H60Cl2F2N12O4 — CID 138463048

IUPAC5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide
SMILESCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NCC3CCNCC3)c2OC(C)CNc2nccn3c(C(C)c4cc(Cl)c(F)c(C(=O)NCC5CCNC5)c4OC(C)C)nc(C)c23)n2ccnc(N)c12
InChIInChI=1S/C49H60Cl2F2N12O4/c1-24(2)68-42-32(18-34(50)38(52)36(42)48(66)61-23-31-10-13-56-21-31)26(4)47-63-29(7)41-45(58-15-17-65(41)47)59-20-25(3)69-43-33(27(5)46-62-28(6)40-44(54)57-14-16-64(40)46)19-35(51)39(53)37(43)49(67)60-22-30-8-11-55-12-9-30/h14-19,24-27,30-31,55-56H,8-13,20-23H2,1-7H3,(H2,54,57)(H,58,59)(H,60,67)(H,61,66)
InChIKeyMMVPFQUXHIIPNG-UHFFFAOYSA-N
MW990.00 g/mol
LogP7.59
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-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide

5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide (PubChem CID 138463048) has the molecular formula C49H60Cl2F2N12O4 and a molecular weight of 990.00 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-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide.

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-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide
PubChem CID138463048
Molecular FormulaC49H60Cl2F2N12O4
Molecular Weight990.00 g/mol
Exact Mass988.42
IUPAC Name5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide
SMILESCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NCC3CCNCC3)c2OC(C)CNc2nccn3c(C(C)c4cc(Cl)c(F)c(C(=O)NCC5CCNC5)c4OC(C)C)nc(C)c23)n2ccnc(N)c12
InChIInChI=1S/C49H60Cl2F2N12O4/c1-24(2)68-42-32(18-34(50)38(52)36(42)48(66)61-23-31-10-13-56-21-31)26(4)47-63-29(7)41-45(58-15-17-65(41)47)59-20-25(3)69-43-33(27(5)46-62-28(6)40-44(54)57-14-16-64(40)46)19-35(51)39(53)37(43)49(67)60-22-30-8-11-55-12-9-30/h14-19,24-27,30-31,55-56H,8-13,20-23H2,1-7H3,(H2,54,57)(H,58,59)(H,60,67)(H,61,66)
InChIKeyMMVPFQUXHIIPNG-UHFFFAOYSA-N
XLogP7.59
TPSA199.15 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500990.00
LogP ≤ 57.59
H-Bond Donors ≤ 56
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-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide 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-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide?
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-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide (CID 138463048) is 5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide.
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-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide?
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-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide is Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NCC3CCNCC3)c2OC(C)CNc2nccn3c(C(C)c4cc(Cl)c(F)c(C(=O)NCC5CCNC5)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-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide?
The InChIKey is MMVPFQUXHIIPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60Cl2F2N12O4/c1-24(2)68-42-32(18-34(50)38(52)36(42)48(66)61-23-31-10-13-56-21-31)26(4)47-63-29(7)41-45(58-15-17-65(41)47)59-20-25(3)69-43-33(27(5)46-62-28(6)40-44(54)57-14-16-64(40)46)19-35(51)39(53)37(43)49(67)60-22-30-8-11-55-12-9-30/h14-19,24-27,30-31,55-56H,8-13,20-23H2,1-7H3,(H2,54,57)(H,58,59)(H,60,67)(H,61,66).
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-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide?
5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide has a molecular weight of 990.00 g/mol, XLogP of 7.59, 17 rotatable bonds, 6 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-(piperidin-4-ylmethylcarbamoyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-(pyrrolidin-3-ylmethyl)benzamide is sourced from PubChem (CID 138463048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).