1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid

C33H30FN5O3 — CID 155379237

IUPAC1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C33H30FN5O3/c1-19-23(21-14-27(34)26(30(15-21)42-3)18-39-16-22(17-39)33(40)41)6-4-7-24(19)25-8-5-9-28(20(25)2)38-32-31-29(10-11-37-32)35-12-13-36-31/h4-15,22H,16-18H2,1-3H3,(H,37,38)(H,40,41)
InChIKeyMCZUYJSMSYUFTL-UHFFFAOYSA-N
MW563.63 g/mol
LogP6.38
Rot. Bonds8

About 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155379237) has the molecular formula C33H30FN5O3 and a molecular weight of 563.63 g/mol. Its IUPAC name is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID155379237
Molecular FormulaC33H30FN5O3
Molecular Weight563.63 g/mol
Exact Mass563.23
IUPAC Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C33H30FN5O3/c1-19-23(21-14-27(34)26(30(15-21)42-3)18-39-16-22(17-39)33(40)41)6-4-7-24(19)25-8-5-9-28(20(25)2)38-32-31-29(10-11-37-32)35-12-13-36-31/h4-15,22H,16-18H2,1-3H3,(H,37,38)(H,40,41)
InChIKeyMCZUYJSMSYUFTL-UHFFFAOYSA-N
XLogP6.38
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 155379237) is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is MCZUYJSMSYUFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O3/c1-19-23(21-14-27(34)26(30(15-21)42-3)18-39-16-22(17-39)33(40)41)6-4-7-24(19)25-8-5-9-28(20(25)2)38-32-31-29(10-11-37-32)35-12-13-36-31/h4-15,22H,16-18H2,1-3H3,(H,37,38)(H,40,41).
What are the key properties of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 563.63 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155379237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).