[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C28H30ClFN6O3 — CID 134600632

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

[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 134600632) has the molecular formula C28H30ClFN6O3 and a molecular weight of 553.04 g/mol. Its IUPAC name is [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
• PubChem CID: 134600632
• Molecular Formula: C28H30ClFN6O3
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.21
• IUPAC Name: [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
• SMILES: Cc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CC[C@@H](O)C4)nc3)c2OC(C)C)n2ccnc(N)c12
• InChI: InChI=1S/C28H30ClFN6O3/c1-14(2)39-25-19(15(3)27-34-16(4)24-26(31)32-8-10-36(24)27)11-20(29)23(30)22(25)17-5-6-21(33-12-17)28(38)35-9-7-18(37)13-35/h5-6,8,10-12,14-15,18,37H,7,9,13H2,1-4H3,(H2,31,32)/t15-,18+/m0/s1
• InChIKey: LSIKDAYZOVXTOG-MAUKXSAKSA-N
• XLogP: 4.62
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 134600632) is [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

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

The canonical SMILES for [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CC[C@@H](O)C4)nc3)c2OC(C)C)n2ccnc(N)c12.

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

The InChIKey is LSIKDAYZOVXTOG-MAUKXSAKSA-N. The full InChI is InChI=1S/C28H30ClFN6O3/c1-14(2)39-25-19(15(3)27-34-16(4)24-26(31)32-8-10-36(24)27)11-20(29)23(30)22(25)17-5-6-21(33-12-17)28(38)35-9-7-18(37)13-35/h5-6,8,10-12,14-15,18,37H,7,9,13H2,1-4H3,(H2,31,32)/t15-,18+/m0/s1.

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

[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 553.04 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 134600632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).