1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide

C32H29F3N6O3S — CID 135328504

About 1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide

1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide (PubChem CID 135328504) has the molecular formula C32H29F3N6O3S and a molecular weight of 634.68 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide
• PubChem CID: 135328504
• Molecular Formula: C32H29F3N6O3S
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.20
• IUPAC Name: 1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide
• SMILES: Cc1ccc2c(NS(=O)(=O)Cc3c(F)cccc3F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
• InChI: InChI=1S/C32H29F3N6O3S/c1-19-9-10-21-22(11-12-27(35)29(21)41-45(42,43)18-24-25(33)7-2-8-26(24)34)30(19)44-31-23(6-4-15-37-31)28-13-16-38-32(40-28)39-20-5-3-14-36-17-20/h2,4,6-13,15-16,20,36,41H,3,5,14,17-18H2,1H3,(H,38,39,40)/t20-/m0/s1
• InChIKey: DQTWQBGBGRHRMV-FQEVSTJZSA-N
• XLogP: 6.32
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

The IUPAC name of 1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide (CID 135328504) is 1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide.

What is the SMILES notation for 1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

The canonical SMILES for 1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide is Cc1ccc2c(NS(=O)(=O)Cc3c(F)cccc3F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.

What is the InChIKey of 1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

The InChIKey is DQTWQBGBGRHRMV-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H29F3N6O3S/c1-19-9-10-21-22(11-12-27(35)29(21)41-45(42,43)18-24-25(33)7-2-8-26(24)34)30(19)44-31-23(6-4-15-37-31)28-13-16-38-32(40-28)39-20-5-3-14-36-17-20/h2,4,6-13,15-16,20,36,41H,3,5,14,17-18H2,1H3,(H,38,39,40)/t20-/m0/s1.

What are the key properties of 1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide has a molecular weight of 634.68 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-difluorophenyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide is sourced from PubChem (CID 135328504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).