1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C40H40F5N9O4S — CID 177057150

About 1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 177057150) has the molecular formula C40H40F5N9O4S and a molecular weight of 837.88 g/mol. Its IUPAC name is 1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 177057150
• Molecular Formula: C40H40F5N9O4S
• Molecular Weight: 837.88 g/mol
• Exact Mass: 837.28
• IUPAC Name: 1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4ccc(-c5cccc(S(=O)(=O)N6CC[C@H](Nc7ncc(C(F)(F)F)cn7)[C@H](F)C6)c5)cc4F)CC3)cc21
• InChI: InChI=1S/C40H40F5N9O4S/c1-51-35-19-27(7-8-31(35)37(50-51)54-16-12-36(55)49-39(54)56)24-9-13-52(14-10-24)22-28-6-5-26(18-32(28)41)25-3-2-4-30(17-25)59(57,58)53-15-11-34(33(42)23-53)48-38-46-20-29(21-47-38)40(43,44)45/h2-8,17-21,24,33-34H,9-16,22-23H2,1H3,(H,46,47,48)(H,49,55,56)/t33-,34+/m1/s1
• InChIKey: WMNHEKNOXDYHLY-NOCHOARKSA-N
• XLogP: 6.23
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.88
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 177057150) is 1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4ccc(-c5cccc(S(=O)(=O)N6CC[C@H](Nc7ncc(C(F)(F)F)cn7)[C@H](F)C6)c5)cc4F)CC3)cc21.

What is the InChIKey of 1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is WMNHEKNOXDYHLY-NOCHOARKSA-N. The full InChI is InChI=1S/C40H40F5N9O4S/c1-51-35-19-27(7-8-31(35)37(50-51)54-16-12-36(55)49-39(54)56)24-9-13-52(14-10-24)22-28-6-5-26(18-32(28)41)25-3-2-4-30(17-25)59(57,58)53-15-11-34(33(42)23-53)48-38-46-20-29(21-47-38)40(43,44)45/h2-8,17-21,24,33-34H,9-16,22-23H2,1H3,(H,46,47,48)(H,49,55,56)/t33-,34+/m1/s1.

What are the key properties of 1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 837.88 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177057150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).