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

C32H26Cl2FN5O3 — CID 155288562

IUPAC1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3Cl)c2Cl)cc(F)c1CN1CC(C)(C(=O)O)C1
InChIInChI=1S/C32H26Cl2FN5O3/c1-32(31(41)42)16-40(17-32)15-22-23(35)13-18(14-26(22)43-2)19-5-3-6-20(27(19)33)21-7-4-8-24(28(21)34)39-30-29-25(9-10-38-30)36-11-12-37-29/h3-14H,15-17H2,1-2H3,(H,38,39)(H,41,42)
InChIKeyRWIOGMSPMFBNGE-UHFFFAOYSA-N
MW618.50 g/mol
LogP7.46
Rot. Bonds8

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

1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid (PubChem CID 155288562) has the molecular formula C32H26Cl2FN5O3 and a molecular weight of 618.50 g/mol. Its IUPAC name is 1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid
PubChem CID155288562
Molecular FormulaC32H26Cl2FN5O3
Molecular Weight618.50 g/mol
Exact Mass617.14
IUPAC Name1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3Cl)c2Cl)cc(F)c1CN1CC(C)(C(=O)O)C1
InChIInChI=1S/C32H26Cl2FN5O3/c1-32(31(41)42)16-40(17-32)15-22-23(35)13-18(14-26(22)43-2)19-5-3-6-20(27(19)33)21-7-4-8-24(28(21)34)39-30-29-25(9-10-38-30)36-11-12-37-29/h3-14H,15-17H2,1-2H3,(H,38,39)(H,41,42)
InChIKeyRWIOGMSPMFBNGE-UHFFFAOYSA-N
XLogP7.46
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.50
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid (CID 155288562) is 1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3Cl)c2Cl)cc(F)c1CN1CC(C)(C(=O)O)C1.
What is the InChIKey of 1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid?
The InChIKey is RWIOGMSPMFBNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Cl2FN5O3/c1-32(31(41)42)16-40(17-32)15-22-23(35)13-18(14-26(22)43-2)19-5-3-6-20(27(19)33)21-7-4-8-24(28(21)34)39-30-29-25(9-10-38-30)36-11-12-37-29/h3-14H,15-17H2,1-2H3,(H,38,39)(H,41,42).
What are the key properties of 1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid?
1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid has a molecular weight of 618.50 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 155288562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).