1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid

C31H30FN5O4 — CID 155379336

IUPAC1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cncc(N)n4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C31H30FN5O4/c1-17-21(19-10-25(32)24(28(11-19)41-3)16-37-14-20(15-37)31(39)40)6-4-7-22(17)23-8-5-9-26(18(23)2)36-30(38)27-12-34-13-29(33)35-27/h4-13,20H,14-16H2,1-3H3,(H2,33,35)(H,36,38)(H,39,40)
InChIKeyFBAPPPQTNKFKQZ-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.93
Rot. Bonds8

About 1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155379336) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID155379336
Molecular FormulaC31H30FN5O4
Molecular Weight555.61 g/mol
Exact Mass555.23
IUPAC Name1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cncc(N)n4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C31H30FN5O4/c1-17-21(19-10-25(32)24(28(11-19)41-3)16-37-14-20(15-37)31(39)40)6-4-7-22(17)23-8-5-9-26(18(23)2)36-30(38)27-12-34-13-29(33)35-27/h4-13,20H,14-16H2,1-3H3,(H2,33,35)(H,36,38)(H,39,40)
InChIKeyFBAPPPQTNKFKQZ-UHFFFAOYSA-N
XLogP4.93
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid (CID 155379336) is 1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cncc(N)n4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is FBAPPPQTNKFKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-17-21(19-10-25(32)24(28(11-19)41-3)16-37-14-20(15-37)31(39)40)6-4-7-22(17)23-8-5-9-26(18(23)2)36-30(38)27-12-34-13-29(33)35-27/h4-13,20H,14-16H2,1-3H3,(H2,33,35)(H,36,38)(H,39,40).
What are the key properties of 1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 555.61 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[3-[(6-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155379336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).