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

C26H27ClFN5O3 — CID 138463072

IUPAC5-[(1S)-1-(8-amino-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@H](C)c3nc(C)c4c(N)nccn34)c2OC(C)C)cc1
InChIInChI=1S/C26H27ClFN5O3/c1-13(2)36-23-18(14(3)25-31-15(4)22-24(29)30-10-11-33(22)25)12-19(27)21(28)20(23)26(34)32-16-6-8-17(35-5)9-7-16/h6-14H,1-5H3,(H2,29,30)(H,32,34)/t14-/m0/s1
InChIKeyONZRCWAKJQXQRP-AWEZNQCLSA-N
MW511.99 g/mol
LogP5.61
Rot. Bonds7

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

5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide (PubChem CID 138463072) has the molecular formula C26H27ClFN5O3 and a molecular weight of 511.99 g/mol. Its IUPAC name is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide
PubChem CID138463072
Molecular FormulaC26H27ClFN5O3
Molecular Weight511.99 g/mol
Exact Mass511.18
IUPAC Name5-[(1S)-1-(8-amino-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@H](C)c3nc(C)c4c(N)nccn34)c2OC(C)C)cc1
InChIInChI=1S/C26H27ClFN5O3/c1-13(2)36-23-18(14(3)25-31-15(4)22-24(29)30-10-11-33(22)25)12-19(27)21(28)20(23)26(34)32-16-6-8-17(35-5)9-7-16/h6-14H,1-5H3,(H2,29,30)(H,32,34)/t14-/m0/s1
InChIKeyONZRCWAKJQXQRP-AWEZNQCLSA-N
XLogP5.61
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.99
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(8-amino-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-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide (CID 138463072) is 5-[(1S)-1-(8-amino-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-[(1S)-1-(8-amino-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-[(1S)-1-(8-amino-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@H](C)c3nc(C)c4c(N)nccn34)c2OC(C)C)cc1.
What is the InChIKey of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide?
The InChIKey is ONZRCWAKJQXQRP-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H27ClFN5O3/c1-13(2)36-23-18(14(3)25-31-15(4)22-24(29)30-10-11-33(22)25)12-19(27)21(28)20(23)26(34)32-16-6-8-17(35-5)9-7-16/h6-14H,1-5H3,(H2,29,30)(H,32,34)/t14-/m0/s1.
What are the key properties of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-methoxyphenyl)-6-propan-2-yloxybenzamide?
5-[(1S)-1-(8-amino-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 511.99 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(8-amino-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 138463072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).