1-[[4-[3-[3-[(5-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid

C31H30FN5O4 — CID 155288585

IUPAC1-[[4-[3-[3-[(5-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cnc(N)cn4)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)27-12-35-29(33)13-34-27/h4-13,20H,14-16H2,1-3H3,(H2,33,35)(H,36,38)(H,39,40)
InChIKeyCASTVPKDZSPMTF-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.93
Rot. Bonds8

About 1-[[4-[3-[3-[(5-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[3-[3-[(5-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155288585) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 1-[[4-[3-[3-[(5-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-[3-[(5-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID155288585
Molecular FormulaC31H30FN5O4
Molecular Weight555.61 g/mol
Exact Mass555.23
IUPAC Name1-[[4-[3-[3-[(5-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cnc(N)cn4)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)27-12-35-29(33)13-34-27/h4-13,20H,14-16H2,1-3H3,(H2,33,35)(H,36,38)(H,39,40)
InChIKeyCASTVPKDZSPMTF-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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Related Compounds

CID 155288153
CID 155288153
CID 155288318
CID 155288318
CID 155288380
CID 155288380
CID 155288582
CID 155288582
CID 155288587
CID 155288587
CID 155288645
CID 155288645
CID 155379128
CID 155379128
CID 155379142
CID 155379142
CID 155379151
CID 155379151
CID 155379158
CID 155379158
CID 155379159
CID 155379159
CID 155379237
CID 155379237

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[3-[(5-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-[(5-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid (CID 155288585) is 1-[[4-[3-[3-[(5-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-[(5-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-[(5-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cnc(N)cn4)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[4-[3-[3-[(5-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is CASTVPKDZSPMTF-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)27-12-35-29(33)13-34-27/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-[(5-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[3-[3-[(5-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-[(5-aminopyrazine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155288585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).