5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide

C35H36F2N6O5S — CID 68863172

About 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide

5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide (PubChem CID 68863172) has the molecular formula C35H36F2N6O5S and a molecular weight of 690.77 g/mol. Its IUPAC name is 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide
• PubChem CID: 68863172
• Molecular Formula: C35H36F2N6O5S
• Molecular Weight: 690.77 g/mol
• Exact Mass: 690.24
• IUPAC Name: 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4cc(C(N)=O)c(F)cc4F)c4ccccc4)CC3)c(C3CC3)n2)cc1
• InChI: InChI=1S/C35H36F2N6O5S/c1-49(46,47)41-24-10-12-27(13-11-24)48-32-14-9-23(33(40-32)22-7-8-22)21-42-17-15-26(16-18-42)43(25-5-3-2-4-6-25)35(45)39-31-19-28(34(38)44)29(36)20-30(31)37/h2-6,9-14,19-20,22,26,41H,7-8,15-18,21H2,1H3,(H2,38,44)(H,39,45)
• InChIKey: SVPOOSLVLYYWIV-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.77
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide?

The IUPAC name of 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide (CID 68863172) is 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide.

What is the SMILES notation for 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide?

The canonical SMILES for 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4cc(C(N)=O)c(F)cc4F)c4ccccc4)CC3)c(C3CC3)n2)cc1.

What is the InChIKey of 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide?

The InChIKey is SVPOOSLVLYYWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N6O5S/c1-49(46,47)41-24-10-12-27(13-11-24)48-32-14-9-23(33(40-32)22-7-8-22)21-42-17-15-26(16-18-42)43(25-5-3-2-4-6-25)35(45)39-31-19-28(34(38)44)29(36)20-30(31)37/h2-6,9-14,19-20,22,26,41H,7-8,15-18,21H2,1H3,(H2,38,44)(H,39,45).

What are the key properties of 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide?

5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide has a molecular weight of 690.77 g/mol, XLogP of 6.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 68863172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).