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

C34H34FN3O4 — CID 155379356

IUPAC(2S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C34H34FN3O4/c1-21-24(23-18-28(35)27(32(19-23)42-3)20-38-17-7-5-15-31(38)34(40)41)10-8-11-25(21)26-12-9-14-29(22(26)2)37-33(39)30-13-4-6-16-36-30/h4,6,8-14,16,18-19,31H,5,7,15,17,20H2,1-3H3,(H,37,39)(H,40,41)/t31-/m0/s1
InChIKeyZVNCQBWFXARANE-HKBQPEDESA-N
MW567.66 g/mol
LogP6.87
Rot. Bonds8

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

(2S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 155379356) has the molecular formula C34H34FN3O4 and a molecular weight of 567.66 g/mol. Its IUPAC name is (2S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID155379356
Molecular FormulaC34H34FN3O4
Molecular Weight567.66 g/mol
Exact Mass567.25
IUPAC Name(2S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C34H34FN3O4/c1-21-24(23-18-28(35)27(32(19-23)42-3)20-38-17-7-5-15-31(38)34(40)41)10-8-11-25(21)26-12-9-14-29(22(26)2)37-33(39)30-13-4-6-16-36-30/h4,6,8-14,16,18-19,31H,5,7,15,17,20H2,1-3H3,(H,37,39)(H,40,41)/t31-/m0/s1
InChIKeyZVNCQBWFXARANE-HKBQPEDESA-N
XLogP6.87
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 ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-2-carboxylic acid (CID 155379356) is (2S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-2-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is ZVNCQBWFXARANE-HKBQPEDESA-N. The full InChI is InChI=1S/C34H34FN3O4/c1-21-24(23-18-28(35)27(32(19-23)42-3)20-38-17-7-5-15-31(38)34(40)41)10-8-11-25(21)26-12-9-14-29(22(26)2)37-33(39)30-13-4-6-16-36-30/h4,6,8-14,16,18-19,31H,5,7,15,17,20H2,1-3H3,(H,37,39)(H,40,41)/t31-/m0/s1.
What are the key properties of (2S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 567.66 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 155379356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).