N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide

C32H31F2N7O3S — CID 162774518

About N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide

N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide (PubChem CID 162774518) has the molecular formula C32H31F2N7O3S and a molecular weight of 631.71 g/mol. Its IUPAC name is N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide
• PubChem CID: 162774518
• Molecular Formula: C32H31F2N7O3S
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.22
• IUPAC Name: N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide
• SMILES: Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)c(F)ccc2c1Oc1nnccc1-c1ccnc(N[C@@H]2CNC[C@@](C)(F)C2)n1
• InChI: InChI=1S/C32H31F2N7O3S/c1-20-8-9-23-24(10-11-26(33)28(23)41-45(42,43)18-21-6-4-3-5-7-21)29(20)44-30-25(12-15-37-40-30)27-13-14-36-31(39-27)38-22-16-32(2,34)19-35-17-22/h3-15,22,35,41H,16-19H2,1-2H3,(H,36,38,39)/t22-,32-/m0/s1
• InChIKey: WTVFXQACNXVEMY-ICACTRECSA-N
• XLogP: 5.77
• TPSA: 131.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide?

The IUPAC name of N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide (CID 162774518) is N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide.

What is the SMILES notation for N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide?

The canonical SMILES for N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide is Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)c(F)ccc2c1Oc1nnccc1-c1ccnc(N[C@@H]2CNC[C@@](C)(F)C2)n1.

What is the InChIKey of N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide?

The InChIKey is WTVFXQACNXVEMY-ICACTRECSA-N. The full InChI is InChI=1S/C32H31F2N7O3S/c1-20-8-9-23-24(10-11-26(33)28(23)41-45(42,43)18-21-6-4-3-5-7-21)29(20)44-30-25(12-15-37-40-30)27-13-14-36-31(39-27)38-22-16-32(2,34)19-35-17-22/h3-15,22,35,41H,16-19H2,1-2H3,(H,36,38,39)/t22-,32-/m0/s1.

What are the key properties of N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide?

N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide has a molecular weight of 631.71 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-[4-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridazin-3-yl]oxy-6-methylnaphthalen-1-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 162774518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).