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

C33H35FN6O5S — CID 142688499

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

2-fluoro-5-[[4-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide (PubChem CID 142688499) has the molecular formula C33H35FN6O5S and a molecular weight of 646.75 g/mol. Its IUPAC name is 2-fluoro-5-[[4-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-[[4-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide
• PubChem CID: 142688499
• Molecular Formula: C33H35FN6O5S
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.24
• IUPAC Name: 2-fluoro-5-[[4-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide
• SMILES: Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc(CN2CCC(c3ccc(NC(=O)Nc4ccc(F)c(C(N)=O)c4)cc3)CC2)cn1
• InChI: InChI=1S/C33H35FN6O5S/c1-21-17-27(39-46(2,43)44)9-11-30(21)45-31-12-3-22(19-36-31)20-40-15-13-24(14-16-40)23-4-6-25(7-5-23)37-33(42)38-26-8-10-29(34)28(18-26)32(35)41/h3-12,17-19,24,39H,13-16,20H2,1-2H3,(H2,35,41)(H2,37,38,42)
• InChIKey: MCVRSFZOOICHEB-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 155.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-5-[[4-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide (CID 142688499) is 2-fluoro-5-[[4-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide.

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

The canonical SMILES for 2-fluoro-5-[[4-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide is Cc1cc(NS(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-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide?

The InChIKey is MCVRSFZOOICHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O5S/c1-21-17-27(39-46(2,43)44)9-11-30(21)45-31-12-3-22(19-36-31)20-40-15-13-24(14-16-40)23-4-6-25(7-5-23)37-33(42)38-26-8-10-29(34)28(18-26)32(35)41/h3-12,17-19,24,39H,13-16,20H2,1-2H3,(H2,35,41)(H2,37,38,42).

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

2-fluoro-5-[[4-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide has a molecular weight of 646.75 g/mol, XLogP of 5.82, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[[4-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 142688499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).