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

C25H31ClFN5O4 — CID 154966509

IUPAC[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3R)-3-methoxypiperidin-1-yl]methanone
SMILESCO[C@@H]1CCCN(C(=O)c2c(F)c(Cl)cc([C@](C)(O)c3nc(C)c4c(N)nccn34)c2OC(C)C)C1
InChIInChI=1S/C25H31ClFN5O4/c1-13(2)36-21-16(25(4,34)24-30-14(3)20-22(28)29-8-10-32(20)24)11-17(26)19(27)18(21)23(33)31-9-6-7-15(12-31)35-5/h8,10-11,13,15,34H,6-7,9,12H2,1-5H3,(H2,28,29)/t15-,25+/m1/s1
InChIKeyIOGSCILSPPTYDA-BZQUYTCOSA-N
MW520.01 g/mol
LogP3.71
Rot. Bonds6

About [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3R)-3-methoxypiperidin-1-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]-[(3R)-3-methoxypiperidin-1-yl]methanone (PubChem CID 154966509) has the molecular formula C25H31ClFN5O4 and a molecular weight of 520.01 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]-[(3R)-3-methoxypiperidin-1-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]-[(3R)-3-methoxypiperidin-1-yl]methanone
PubChem CID154966509
Molecular FormulaC25H31ClFN5O4
Molecular Weight520.01 g/mol
Exact Mass519.20
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]-[(3R)-3-methoxypiperidin-1-yl]methanone
SMILESCO[C@@H]1CCCN(C(=O)c2c(F)c(Cl)cc([C@](C)(O)c3nc(C)c4c(N)nccn34)c2OC(C)C)C1
InChIInChI=1S/C25H31ClFN5O4/c1-13(2)36-21-16(25(4,34)24-30-14(3)20-22(28)29-8-10-32(20)24)11-17(26)19(27)18(21)23(33)31-9-6-7-15(12-31)35-5/h8,10-11,13,15,34H,6-7,9,12H2,1-5H3,(H2,28,29)/t15-,25+/m1/s1
InChIKeyIOGSCILSPPTYDA-BZQUYTCOSA-N
XLogP3.71
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3R)-3-methoxypiperidin-1-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]-[(3R)-3-methoxypiperidin-1-yl]methanone (CID 154966509) is [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3R)-3-methoxypiperidin-1-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]-[(3R)-3-methoxypiperidin-1-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]-[(3R)-3-methoxypiperidin-1-yl]methanone is CO[C@@H]1CCCN(C(=O)c2c(F)c(Cl)cc([C@](C)(O)c3nc(C)c4c(N)nccn34)c2OC(C)C)C1.
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]-[(3R)-3-methoxypiperidin-1-yl]methanone?
The InChIKey is IOGSCILSPPTYDA-BZQUYTCOSA-N. The full InChI is InChI=1S/C25H31ClFN5O4/c1-13(2)36-21-16(25(4,34)24-30-14(3)20-22(28)29-8-10-32(20)24)11-17(26)19(27)18(21)23(33)31-9-6-7-15(12-31)35-5/h8,10-11,13,15,34H,6-7,9,12H2,1-5H3,(H2,28,29)/t15-,25+/m1/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]-[(3R)-3-methoxypiperidin-1-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]-[(3R)-3-methoxypiperidin-1-yl]methanone has a molecular weight of 520.01 g/mol, XLogP of 3.71, 6 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]-[(3R)-3-methoxypiperidin-1-yl]methanone is sourced from PubChem (CID 154966509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).