3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea

C29H29F2N5O4S2 — CID 11585296

About 3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea

3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea (PubChem CID 11585296) has the molecular formula C29H29F2N5O4S2 and a molecular weight of 613.71 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea
• PubChem CID: 11585296
• Molecular Formula: C29H29F2N5O4S2
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.16
• IUPAC Name: 3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4F)c4ccsc4)CC3)cn2)cc1
• InChI: InChI=1S/C29H29F2N5O4S2/c1-42(38,39)34-22-4-6-25(7-5-22)40-28-9-2-20(17-32-28)18-35-13-10-23(11-14-35)36(24-12-15-41-19-24)29(37)33-27-8-3-21(30)16-26(27)31/h2-9,12,15-17,19,23,34H,10-11,13-14,18H2,1H3,(H,33,37)
• InChIKey: MAYLNAROGVUCBT-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea?

The IUPAC name of 3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea (CID 11585296) is 3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea.

What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea?

The canonical SMILES for 3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4F)c4ccsc4)CC3)cn2)cc1.

What is the InChIKey of 3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea?

The InChIKey is MAYLNAROGVUCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O4S2/c1-42(38,39)34-22-4-6-25(7-5-22)40-28-9-2-20(17-32-28)18-35-13-10-23(11-14-35)36(24-12-15-41-19-24)29(37)33-27-8-3-21(30)16-26(27)31/h2-9,12,15-17,19,23,34H,10-11,13-14,18H2,1H3,(H,33,37).

What are the key properties of 3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea?

3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea has a molecular weight of 613.71 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea is sourced from PubChem (CID 11585296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).