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

C40H42F7N11O4S — CID 170639308

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

1-[6-[1-[1-[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 170639308) has the molecular formula C40H42F7N11O4S and a molecular weight of 905.90 g/mol. Its IUPAC name is 1-[6-[1-[1-[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[1-[1-[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 170639308
• Molecular Formula: C40H42F7N11O4S
• Molecular Weight: 905.90 g/mol
• Exact Mass: 905.30
• IUPAC Name: 1-[6-[1-[1-[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: CC(c1cccc(S(=O)(=O)N2CC[C@H](Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)[C@H](F)C2)c1)N1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1
• InChI: InChI=1S/C40H42F7N11O4S/c1-23(55-12-8-24(9-13-55)26-6-7-29-33(17-26)54(2)53-36(29)58-15-11-34(59)51-38(58)60)25-4-3-5-28(16-25)63(61,62)57-14-10-32(31(41)21-57)50-37-48-19-30(40(45,46)47)35(52-37)27-18-49-56(20-27)22-39(42,43)44/h3-7,16-20,23-24,31-32H,8-15,21-22H2,1-2H3,(H,48,50,52)(H,51,59,60)/t23?,31-,32+/m1/s1
• InChIKey: TVODHZVDQAISCO-LFXNRDPSSA-N
• XLogP: 6.41
• TPSA: 163.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.90
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-[6-[1-[1-[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 170639308) is 1-[6-[1-[1-[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

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

The canonical SMILES for 1-[6-[1-[1-[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is CC(c1cccc(S(=O)(=O)N2CC[C@H](Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)[C@H](F)C2)c1)N1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1.

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

The InChIKey is TVODHZVDQAISCO-LFXNRDPSSA-N. The full InChI is InChI=1S/C40H42F7N11O4S/c1-23(55-12-8-24(9-13-55)26-6-7-29-33(17-26)54(2)53-36(29)58-15-11-34(59)51-38(58)60)25-4-3-5-28(16-25)63(61,62)57-14-10-32(31(41)21-57)50-37-48-19-30(40(45,46)47)35(52-37)27-18-49-56(20-27)22-39(42,43)44/h3-7,16-20,23-24,31-32H,8-15,21-22H2,1-2H3,(H,48,50,52)(H,51,59,60)/t23?,31-,32+/m1/s1.

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

1-[6-[1-[1-[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 905.90 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[1-[3-[(3R,4S)-3-fluoro-4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170639308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).