1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid

C27H26ClFN6O4 — CID 134600739

IUPAC1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid
SMILESCc1nc(Cc2cc(Cl)c(F)c(-c3ccc(C(=O)N4CC(C(=O)O)C4)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C27H26ClFN6O4/c1-13(2)39-24-16(9-20-33-14(3)23-25(30)31-6-7-35(20)23)8-18(28)22(29)21(24)15-4-5-19(32-10-15)26(36)34-11-17(12-34)27(37)38/h4-8,10,13,17H,9,11-12H2,1-3H3,(H2,30,31)(H,37,38)
InChIKeyHCURDFRXEYUIIT-UHFFFAOYSA-N
MW552.99 g/mol
LogP4.01
Rot. Bonds7

About 1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid

1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid (PubChem CID 134600739) has the molecular formula C27H26ClFN6O4 and a molecular weight of 552.99 g/mol. Its IUPAC name is 1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid
PubChem CID134600739
Molecular FormulaC27H26ClFN6O4
Molecular Weight552.99 g/mol
Exact Mass552.17
IUPAC Name1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid
SMILESCc1nc(Cc2cc(Cl)c(F)c(-c3ccc(C(=O)N4CC(C(=O)O)C4)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C27H26ClFN6O4/c1-13(2)39-24-16(9-20-33-14(3)23-25(30)31-6-7-35(20)23)8-18(28)22(29)21(24)15-4-5-19(32-10-15)26(36)34-11-17(12-34)27(37)38/h4-8,10,13,17H,9,11-12H2,1-3H3,(H2,30,31)(H,37,38)
InChIKeyHCURDFRXEYUIIT-UHFFFAOYSA-N
XLogP4.01
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.99
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid (CID 134600739) is 1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid is Cc1nc(Cc2cc(Cl)c(F)c(-c3ccc(C(=O)N4CC(C(=O)O)C4)nc3)c2OC(C)C)n2ccnc(N)c12.
What is the InChIKey of 1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid?
The InChIKey is HCURDFRXEYUIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O4/c1-13(2)39-24-16(9-20-33-14(3)23-25(30)31-6-7-35(20)23)8-18(28)22(29)21(24)15-4-5-19(32-10-15)26(36)34-11-17(12-34)27(37)38/h4-8,10,13,17H,9,11-12H2,1-3H3,(H2,30,31)(H,37,38).
What are the key properties of 1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid?
1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid has a molecular weight of 552.99 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 134600739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).