2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride

C32H33ClF2N6O5S — CID 66813814

About 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride

2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride (PubChem CID 66813814) has the molecular formula C32H33ClF2N6O5S and a molecular weight of 687.17 g/mol. Its IUPAC name is 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride
• PubChem CID: 66813814
• Molecular Formula: C32H33ClF2N6O5S
• Molecular Weight: 687.17 g/mol
• Exact Mass: 686.19
• IUPAC Name: 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)c(C(N)=O)c4)c4cccc(F)c4)CC3)cn2)cc1.Cl
• InChI: InChI=1S/C32H32F2N6O5S.ClH/c1-46(43,44)38-23-6-9-27(10-7-23)45-30-12-5-21(19-36-30)20-39-15-13-25(14-16-39)40(26-4-2-3-22(33)17-26)32(42)37-24-8-11-29(34)28(18-24)31(35)41;/h2-12,17-19,25,38H,13-16,20H2,1H3,(H2,35,41)(H,37,42);1H
• InChIKey: QKTYVTYHYNUHHX-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.17
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride?

The IUPAC name of 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride (CID 66813814) is 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride.

What is the SMILES notation for 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride?

The canonical SMILES for 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)c(C(N)=O)c4)c4cccc(F)c4)CC3)cn2)cc1.Cl.

What is the InChIKey of 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride?

The InChIKey is QKTYVTYHYNUHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O5S.ClH/c1-46(43,44)38-23-6-9-27(10-7-23)45-30-12-5-21(19-36-30)20-39-15-13-25(14-16-39)40(26-4-2-3-22(33)17-26)32(42)37-24-8-11-29(34)28(18-24)31(35)41;/h2-12,17-19,25,38H,13-16,20H2,1H3,(H2,35,41)(H,37,42);1H.

What are the key properties of 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride?

2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride has a molecular weight of 687.17 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride is sourced from PubChem (CID 66813814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).