[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone

C72H81Cl3F9N15O6 — CID 162139609

About [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone

[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 162139609) has the molecular formula C72H81Cl3F9N15O6 and a molecular weight of 1529.88 g/mol. Its IUPAC name is [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone
• PubChem CID: 162139609
• Molecular Formula: C72H81Cl3F9N15O6
• Molecular Weight: 1529.88 g/mol
• Exact Mass: 1527.54
• IUPAC Name: [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone
• SMILES: Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCC(F)(F)CC3)c2OC(C)C)n2ccnc(N)c12.Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCC(F)(F)CC3)c2OC(C)C)n2ccnc(N)c12.Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCC(F)(F)CC3)c2OC(C)C)n2ccnc(N)c12
• InChI: InChI=1S/3C24H27ClF3N5O2/c3*1-12(2)35-20-15(13(3)22-31-14(4)19-21(29)30-7-10-33(19)22)11-16(25)18(26)17(20)23(34)32-8-5-24(27,28)6-9-32/h3*7,10-13H,5-6,8-9H2,1-4H3,(H2,29,30)
• InChIKey: ZJTFXRQETRODEV-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 257.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.88
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone?

The IUPAC name of [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 162139609) is [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone.

What is the SMILES notation for [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone?

The canonical SMILES for [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone is Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCC(F)(F)CC3)c2OC(C)C)n2ccnc(N)c12.Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCC(F)(F)CC3)c2OC(C)C)n2ccnc(N)c12.Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCC(F)(F)CC3)c2OC(C)C)n2ccnc(N)c12.

What is the InChIKey of [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone?

The InChIKey is ZJTFXRQETRODEV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H27ClF3N5O2/c3*1-12(2)35-20-15(13(3)22-31-14(4)19-21(29)30-7-10-33(19)22)11-16(25)18(26)17(20)23(34)32-8-5-24(27,28)6-9-32/h3*7,10-13H,5-6,8-9H2,1-4H3,(H2,29,30).

What are the key properties of [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone?

[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 1529.88 g/mol, XLogP of 15.67, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 162139609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).