3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide

C28H27F5N6O3S — CID 176688314

About 3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide

3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide (PubChem CID 176688314) has the molecular formula C28H27F5N6O3S and a molecular weight of 622.62 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide
• PubChem CID: 176688314
• Molecular Formula: C28H27F5N6O3S
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.18
• IUPAC Name: 3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide
• SMILES: Cc1c(F)c(NS(=O)(=O)CCC(F)(F)F)c2ccccc2c1Oc1nccnc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)c1
• InChI: InChI=1S/C28H27F5N6O3S/c1-16-23(30)25(39-43(40,41)11-7-28(31,32)33)20-4-2-3-5-21(20)26(16)42-27-24(36-9-10-37-27)17-6-8-35-22(12-17)38-19-13-18(29)14-34-15-19/h2-6,8-10,12,18-19,34,39H,7,11,13-15H2,1H3,(H,35,38)/t18-,19-/m0/s1
• InChIKey: ZKJCGUCMLGZCMF-OALUTQOASA-N
• XLogP: 5.74
• TPSA: 118.13 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	622.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide?

The IUPAC name of 3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide (CID 176688314) is 3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide.

What is the SMILES notation for 3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide?

The canonical SMILES for 3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide is Cc1c(F)c(NS(=O)(=O)CCC(F)(F)F)c2ccccc2c1Oc1nccnc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)c1.

What is the InChIKey of 3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide?

The InChIKey is ZKJCGUCMLGZCMF-OALUTQOASA-N. The full InChI is InChI=1S/C28H27F5N6O3S/c1-16-23(30)25(39-43(40,41)11-7-28(31,32)33)20-4-2-3-5-21(20)26(16)42-27-24(36-9-10-37-27)17-6-8-35-22(12-17)38-19-13-18(29)14-34-15-19/h2-6,8-10,12,18-19,34,39H,7,11,13-15H2,1H3,(H,35,38)/t18-,19-/m0/s1.

What are the key properties of 3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide?

3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide has a molecular weight of 622.62 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 176688314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).