2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide

C33H34FN5O6S — CID 142688824

About 2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide

2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide (PubChem CID 142688824) has the molecular formula C33H34FN5O6S and a molecular weight of 647.73 g/mol. Its IUPAC name is 2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide
• PubChem CID: 142688824
• Molecular Formula: C33H34FN5O6S
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.22
• IUPAC Name: 2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide
• SMILES: COc1cc(S(C)(=O)=O)ccc1Oc1ccc(CN2CCC(c3ccc(NC(=O)Nc4ccc(F)c(C(N)=O)c4)cc3)CC2)cn1
• InChI: InChI=1S/C33H34FN5O6S/c1-44-30-18-26(46(2,42)43)9-11-29(30)45-31-12-3-21(19-36-31)20-39-15-13-23(14-16-39)22-4-6-24(7-5-22)37-33(41)38-25-8-10-28(34)27(17-25)32(35)40/h3-12,17-19,23H,13-16,20H2,1-2H3,(H2,35,40)(H2,37,38,41)
• InChIKey: ACNLHGDCOYDPKL-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 152.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide?

The IUPAC name of 2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide (CID 142688824) is 2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide.

What is the SMILES notation for 2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide?

The canonical SMILES for 2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide is COc1cc(S(C)(=O)=O)ccc1Oc1ccc(CN2CCC(c3ccc(NC(=O)Nc4ccc(F)c(C(N)=O)c4)cc3)CC2)cn1.

What is the InChIKey of 2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide?

The InChIKey is ACNLHGDCOYDPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O6S/c1-44-30-18-26(46(2,42)43)9-11-29(30)45-31-12-3-21(19-36-31)20-39-15-13-23(14-16-39)22-4-6-24(7-5-22)37-33(41)38-25-8-10-28(34)27(17-25)32(35)40/h3-12,17-19,23H,13-16,20H2,1-2H3,(H2,35,40)(H2,37,38,41).

What are the key properties of 2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide?

2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide has a molecular weight of 647.73 g/mol, XLogP of 5.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[[4-[1-[[6-(2-methoxy-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 142688824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).