1-[6-[1-[[2,6-difluoro-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

C40H39F6N9O4S — CID 177057171

About 1-[6-[1-[[2,6-difluoro-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-[[2,6-difluoro-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 177057171) has the molecular formula C40H39F6N9O4S and a molecular weight of 855.87 g/mol. Its IUPAC name is 1-[6-[1-[[2,6-difluoro-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-[[2,6-difluoro-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: 177057171
• Molecular Formula: C40H39F6N9O4S
• Molecular Weight: 855.87 g/mol
• Exact Mass: 855.27
• IUPAC Name: 1-[6-[1-[[2,6-difluoro-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(Cc4c(F)cc(-c5cccc(S(=O)(=O)N6CC[C@H](Nc7ncc(C(F)(F)F)cn7)[C@H](F)C6)c5)cc4F)CC3)cc21
• InChI: InChI=1S/C40H39F6N9O4S/c1-52-35-18-25(5-6-29(35)37(51-52)55-14-10-36(56)50-39(55)57)23-7-11-53(12-8-23)21-30-31(41)16-26(17-32(30)42)24-3-2-4-28(15-24)60(58,59)54-13-9-34(33(43)22-54)49-38-47-19-27(20-48-38)40(44,45)46/h2-6,15-20,23,33-34H,7-14,21-22H2,1H3,(H,47,48,49)(H,50,56,57)/t33-,34+/m1/s1
• InChIKey: JMJZYPXTVZKFRN-NOCHOARKSA-N
• XLogP: 6.37
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.87
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[2,6-difluoro-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-[[2,6-difluoro-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 177057171) is 1-[6-[1-[[2,6-difluoro-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-[[2,6-difluoro-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-[[2,6-difluoro-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(Cc4c(F)cc(-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-[[2,6-difluoro-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 JMJZYPXTVZKFRN-NOCHOARKSA-N. The full InChI is InChI=1S/C40H39F6N9O4S/c1-52-35-18-25(5-6-29(35)37(51-52)55-14-10-36(56)50-39(55)57)23-7-11-53(12-8-23)21-30-31(41)16-26(17-32(30)42)24-3-2-4-28(15-24)60(58,59)54-13-9-34(33(43)22-54)49-38-47-19-27(20-48-38)40(44,45)46/h2-6,15-20,23,33-34H,7-14,21-22H2,1H3,(H,47,48,49)(H,50,56,57)/t33-,34+/m1/s1.

What are the key properties of 1-[6-[1-[[2,6-difluoro-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-[[2,6-difluoro-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 855.87 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[[2,6-difluoro-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 177057171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).