[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

C27H28ClFN6O3 — CID 134600638

IUPAC[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
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CC(O)C4)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C27H28ClFN6O3/c1-13(2)38-24-18(14(3)26-33-15(4)23-25(30)31-7-8-35(23)26)9-19(28)22(29)21(24)16-5-6-20(32-10-16)27(37)34-11-17(36)12-34/h5-10,13-14,17,36H,11-12H2,1-4H3,(H2,30,31)/t14-/m0/s1
InChIKeyRQQWPAIFJFKSAZ-AWEZNQCLSA-N
MW539.01 g/mol
LogP4.23
Rot. Bonds6

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]-(3-hydroxyazetidin-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]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 134600638) has the molecular formula C27H28ClFN6O3 and a molecular weight of 539.01 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]-(3-hydroxyazetidin-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]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID134600638
Molecular FormulaC27H28ClFN6O3
Molecular Weight539.01 g/mol
Exact Mass538.19
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]-(3-hydroxyazetidin-1-yl)methanone
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CC(O)C4)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C27H28ClFN6O3/c1-13(2)38-24-18(14(3)26-33-15(4)23-25(30)31-7-8-35(23)26)9-19(28)22(29)21(24)16-5-6-20(32-10-16)27(37)34-11-17(36)12-34/h5-10,13-14,17,36H,11-12H2,1-4H3,(H2,30,31)/t14-/m0/s1
InChIKeyRQQWPAIFJFKSAZ-AWEZNQCLSA-N
XLogP4.23
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.01
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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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]-(3-hydroxyazetidin-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]-(3-hydroxyazetidin-1-yl)methanone (CID 134600638) 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]-(3-hydroxyazetidin-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]-(3-hydroxyazetidin-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]-(3-hydroxyazetidin-1-yl)methanone is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CC(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]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is RQQWPAIFJFKSAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H28ClFN6O3/c1-13(2)38-24-18(14(3)26-33-15(4)23-25(30)31-7-8-35(23)26)9-19(28)22(29)21(24)16-5-6-20(32-10-16)27(37)34-11-17(36)12-34/h5-10,13-14,17,36H,11-12H2,1-4H3,(H2,30,31)/t14-/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]-(3-hydroxyazetidin-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]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 539.01 g/mol, XLogP of 4.23, 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]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 134600638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).