4-[2-[6-fluoro-2-methyl-5-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine

C28H29F4N7O3S — CID 135327012

About 4-[2-[6-fluoro-2-methyl-5-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine

4-[2-[6-fluoro-2-methyl-5-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine (PubChem CID 135327012) has the molecular formula C28H29F4N7O3S and a molecular weight of 619.65 g/mol. Its IUPAC name is 4-[2-[6-fluoro-2-methyl-5-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine.

Molecular Properties

• Compound Name: 4-[2-[6-fluoro-2-methyl-5-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine
• PubChem CID: 135327012
• Molecular Formula: C28H29F4N7O3S
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.20
• IUPAC Name: 4-[2-[6-fluoro-2-methyl-5-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine
• SMILES: Cc1ccc2c(NS(=O)(=O)N(C)CC(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
• InChI: InChI=1S/C28H29F4N7O3S/c1-17-7-8-19-20(9-10-22(29)24(19)38-43(40,41)39(2)16-28(30,31)32)25(17)42-26-21(6-4-13-34-26)23-11-14-35-27(37-23)36-18-5-3-12-33-15-18/h4,6-11,13-14,18,33,38H,3,5,12,15-16H2,1-2H3,(H,35,36,37)/t18-/m0/s1
• InChIKey: MQHRSOMRQRQJCH-SFHVURJKSA-N
• XLogP: 5.25
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-[6-fluoro-2-methyl-5-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine (CID 135327012) is 4-[2-[6-fluoro-2-methyl-5-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine.

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

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

What is the InChIKey of 4-[2-[6-fluoro-2-methyl-5-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine?

The InChIKey is MQHRSOMRQRQJCH-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29F4N7O3S/c1-17-7-8-19-20(9-10-22(29)24(19)38-43(40,41)39(2)16-28(30,31)32)25(17)42-26-21(6-4-13-34-26)23-11-14-35-27(37-23)36-18-5-3-12-33-15-18/h4,6-11,13-14,18,33,38H,3,5,12,15-16H2,1-2H3,(H,35,36,37)/t18-/m0/s1.

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

4-[2-[6-fluoro-2-methyl-5-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine has a molecular weight of 619.65 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-fluoro-2-methyl-5-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine is sourced from PubChem (CID 135327012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).