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

C33H35ClF2N6O6S — CID 142688793

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

2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide;hydrochloride (PubChem CID 142688793) has the molecular formula C33H35ClF2N6O6S and a molecular weight of 717.20 g/mol. Its IUPAC name is 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide;hydrochloride
• PubChem CID: 142688793
• Molecular Formula: C33H35ClF2N6O6S
• Molecular Weight: 717.20 g/mol
• Exact Mass: 716.20
• IUPAC Name: 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide;hydrochloride
• SMILES: COc1cc(NS(C)(=O)=O)ccc1Oc1ccc(CN2CCC(NC(=O)Nc3ccc(F)c(C(N)=O)c3)CC2c2cccc(F)c2)cn1.Cl
• InChI: InChI=1S/C33H34F2N6O6S.ClH/c1-46-30-17-25(40-48(2,44)45)8-10-29(30)47-31-11-6-20(18-37-31)19-41-13-12-24(16-28(41)21-4-3-5-22(34)14-21)39-33(43)38-23-7-9-27(35)26(15-23)32(36)42;/h3-11,14-15,17-18,24,28,40H,12-13,16,19H2,1-2H3,(H2,36,42)(H2,38,39,43);1H
• InChIKey: FFWADEJYKXMAPM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 164.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.20
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide;hydrochloride (CID 142688793) is 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide;hydrochloride.

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

The canonical SMILES for 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide;hydrochloride is COc1cc(NS(C)(=O)=O)ccc1Oc1ccc(CN2CCC(NC(=O)Nc3ccc(F)c(C(N)=O)c3)CC2c2cccc(F)c2)cn1.Cl.

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

The InChIKey is FFWADEJYKXMAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O6S.ClH/c1-46-30-17-25(40-48(2,44)45)8-10-29(30)47-31-11-6-20(18-37-31)19-41-13-12-24(16-28(41)21-4-3-5-22(34)14-21)39-33(43)38-23-7-9-27(35)26(15-23)32(36)42;/h3-11,14-15,17-18,24,28,40H,12-13,16,19H2,1-2H3,(H2,36,42)(H2,38,39,43);1H.

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

2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide;hydrochloride has a molecular weight of 717.20 g/mol, XLogP of 5.58, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[[2-(3-fluorophenyl)-1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]benzamide;hydrochloride is sourced from PubChem (CID 142688793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).