[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone

C26H31ClFN5O4 — CID 154966506

IUPAC[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
SMILESCc1nc([C@@](C)(O)c2cc(Cl)c(F)c(C(=O)N3CCC4(CC3)COC4)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C26H31ClFN5O4/c1-14(2)37-21-16(25(4,35)24-31-15(3)20-22(29)30-7-10-33(20)24)11-17(27)19(28)18(21)23(34)32-8-5-26(6-9-32)12-36-13-26/h7,10-11,14,35H,5-6,8-9,12-13H2,1-4H3,(H2,29,30)/t25-/m0/s1
InChIKeyLEHUMMQXZBQKJU-VWLOTQADSA-N
MW532.02 g/mol
LogP3.71
Rot. Bonds5

About [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone

[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (PubChem CID 154966506) has the molecular formula C26H31ClFN5O4 and a molecular weight of 532.02 g/mol. Its IUPAC name is [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.

Molecular Properties

Compound Name[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
PubChem CID154966506
Molecular FormulaC26H31ClFN5O4
Molecular Weight532.02 g/mol
Exact Mass531.20
IUPAC Name[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
SMILESCc1nc([C@@](C)(O)c2cc(Cl)c(F)c(C(=O)N3CCC4(CC3)COC4)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C26H31ClFN5O4/c1-14(2)37-21-16(25(4,35)24-31-15(3)20-22(29)30-7-10-33(20)24)11-17(27)19(28)18(21)23(34)32-8-5-26(6-9-32)12-36-13-26/h7,10-11,14,35H,5-6,8-9,12-13H2,1-4H3,(H2,29,30)/t25-/m0/s1
InChIKeyLEHUMMQXZBQKJU-VWLOTQADSA-N
XLogP3.71
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.02
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 134588130
5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid
CID 134588150
5-[5-[1-(8-Amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxamide
CID 134590445
5-[5-[1-(8-Amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid
CID 134590447
5-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide
CID 134600483
5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide
CID 134600484
5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide
CID 134600486
5-[3-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]-N,N-dimethylpyridine-2-carboxamide
CID 134600593
1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid
CID 134600616
[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
5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 134600637
[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]-(3-hydroxyazetidin-1-yl)methanone
CID 134600638

Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The IUPAC name of [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (CID 154966506) is [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.
What is the SMILES notation for [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The canonical SMILES for [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is Cc1nc([C@@](C)(O)c2cc(Cl)c(F)c(C(=O)N3CCC4(CC3)COC4)c2OC(C)C)n2ccnc(N)c12.
What is the InChIKey of [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The InChIKey is LEHUMMQXZBQKJU-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31ClFN5O4/c1-14(2)37-21-16(25(4,35)24-31-15(3)20-22(29)30-7-10-33(20)24)11-17(27)19(28)18(21)23(34)32-8-5-26(6-9-32)12-36-13-26/h7,10-11,14,35H,5-6,8-9,12-13H2,1-4H3,(H2,29,30)/t25-/m0/s1.
What are the key properties of [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone has a molecular weight of 532.02 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is sourced from PubChem (CID 154966506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).