1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,6-naphthyridin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid

C34H31FN4O3 — CID 155288190

IUPAC1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,6-naphthyridin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4cncc5cccnc45)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C34H31FN4O3/c1-20-25(23-13-29(35)28(32(14-23)42-3)19-39-17-24(18-39)34(40)41)8-4-9-26(20)27-10-5-11-30(21(27)2)38-31-16-36-15-22-7-6-12-37-33(22)31/h4-16,24,38H,17-19H2,1-3H3,(H,40,41)
InChIKeyGRKQCRKFVMDPPP-UHFFFAOYSA-N
MW562.65 g/mol
LogP6.99
Rot. Bonds8

About 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,6-naphthyridin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,6-naphthyridin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 155288190) has the molecular formula C34H31FN4O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,6-naphthyridin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,6-naphthyridin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID155288190
Molecular FormulaC34H31FN4O3
Molecular Weight562.65 g/mol
Exact Mass562.24
IUPAC Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,6-naphthyridin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4cncc5cccnc45)c3C)c2C)cc(F)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C34H31FN4O3/c1-20-25(23-13-29(35)28(32(14-23)42-3)19-39-17-24(18-39)34(40)41)8-4-9-26(20)27-10-5-11-30(21(27)2)38-31-16-36-15-22-7-6-12-37-33(22)31/h4-16,24,38H,17-19H2,1-3H3,(H,40,41)
InChIKeyGRKQCRKFVMDPPP-UHFFFAOYSA-N
XLogP6.99
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(1,6-naphthyridin-8-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-(1,6-naphthyridin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 155288190) is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,6-naphthyridin-8-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-(1,6-naphthyridin-8-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-(1,6-naphthyridin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(Nc4cncc5cccnc45)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-(1,6-naphthyridin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GRKQCRKFVMDPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O3/c1-20-25(23-13-29(35)28(32(14-23)42-3)19-39-17-24(18-39)34(40)41)8-4-9-26(20)27-10-5-11-30(21(27)2)38-31-16-36-15-22-7-6-12-37-33(22)31/h4-16,24,38H,17-19H2,1-3H3,(H,40,41).
What are the key properties of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,6-naphthyridin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,6-naphthyridin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 562.65 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,6-naphthyridin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155288190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).