3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylpropane-1-sulfonamide;hydrochloride

C29H31ClF4N6O3S — CID 135327988

About 3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylpropane-1-sulfonamide;hydrochloride

3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylpropane-1-sulfonamide;hydrochloride (PubChem CID 135327988) has the molecular formula C29H31ClF4N6O3S and a molecular weight of 655.12 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylpropane-1-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylpropane-1-sulfonamide;hydrochloride
• PubChem CID: 135327988
• Molecular Formula: C29H31ClF4N6O3S
• Molecular Weight: 655.12 g/mol
• Exact Mass: 654.18
• IUPAC Name: 3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylpropane-1-sulfonamide;hydrochloride
• SMILES: Cc1ccc2c(NS(=O)(=O)CC(C)C(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl
• InChI: InChI=1S/C29H30F4N6O3S.ClH/c1-17-7-8-20-21(9-10-23(30)25(20)39-43(40,41)16-18(2)29(31,32)33)26(17)42-27-22(6-4-13-35-27)24-11-14-36-28(38-24)37-19-5-3-12-34-15-19;/h4,6-11,13-14,18-19,34,39H,3,5,12,15-16H2,1-2H3,(H,36,37,38);1H/t18?,19-;/m0./s1
• InChIKey: PVFHDKQFYLISOG-DSJAQNLYSA-N
• XLogP: 6.46
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.12
LogP ≤ 5	6.46
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-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylpropane-1-sulfonamide;hydrochloride?

The IUPAC name of 3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylpropane-1-sulfonamide;hydrochloride (CID 135327988) is 3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylpropane-1-sulfonamide;hydrochloride.

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

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

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

The InChIKey is PVFHDKQFYLISOG-DSJAQNLYSA-N. The full InChI is InChI=1S/C29H30F4N6O3S.ClH/c1-17-7-8-20-21(9-10-23(30)25(20)39-43(40,41)16-18(2)29(31,32)33)26(17)42-27-22(6-4-13-35-27)24-11-14-36-28(38-24)37-19-5-3-12-34-15-19;/h4,6-11,13-14,18-19,34,39H,3,5,12,15-16H2,1-2H3,(H,36,37,38);1H/t18?,19-;/m0./s1.

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

3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylpropane-1-sulfonamide;hydrochloride has a molecular weight of 655.12 g/mol, XLogP of 6.46, 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-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylpropane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 135327988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).