1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid

C34H34FN3O4 — CID 155379445

IUPAC1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C34H34FN3O4/c1-21-25(24-18-29(35)28(32(19-24)42-3)20-38-16-13-23(14-17-38)34(40)41)8-6-9-26(21)27-10-7-12-30(22(27)2)37-33(39)31-11-4-5-15-36-31/h4-12,15,18-19,23H,13-14,16-17,20H2,1-3H3,(H,37,39)(H,40,41)
InChIKeyDCWOIJMHFBKXRX-UHFFFAOYSA-N
MW567.66 g/mol
LogP6.73
Rot. Bonds8

About 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid

1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 155379445) has the molecular formula C34H34FN3O4 and a molecular weight of 567.66 g/mol. Its IUPAC name is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID155379445
Molecular FormulaC34H34FN3O4
Molecular Weight567.66 g/mol
Exact Mass567.25
IUPAC Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C34H34FN3O4/c1-21-25(24-18-29(35)28(32(19-24)42-3)20-38-16-13-23(14-17-38)34(40)41)8-6-9-26(21)27-10-7-12-30(22(27)2)37-33(39)31-11-4-5-15-36-31/h4-12,15,18-19,23H,13-14,16-17,20H2,1-3H3,(H,37,39)(H,40,41)
InChIKeyDCWOIJMHFBKXRX-UHFFFAOYSA-N
XLogP6.73
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid (CID 155379445) is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is DCWOIJMHFBKXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O4/c1-21-25(24-18-29(35)28(32(19-24)42-3)20-38-16-13-23(14-17-38)34(40)41)8-6-9-26(21)27-10-7-12-30(22(27)2)37-33(39)31-11-4-5-15-36-31/h4-12,15,18-19,23H,13-14,16-17,20H2,1-3H3,(H,37,39)(H,40,41).
What are the key properties of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 567.66 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155379445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).