1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C43H43F4N11O4S — CID 170639262

IUPAC1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(-c8ccccc8F)c7)n6)CC5)c4)CC3)cc21
InChIInChI=1S/C43H43F4N11O4S/c1-54-37-22-29(9-10-33(37)40(53-54)57-20-15-38(59)51-42(57)60)28-11-16-55(17-12-28)25-27-5-4-6-32(21-27)63(61,62)56-18-13-31(14-19-56)50-41-48-24-34(43(45,46)47)39(52-41)30-23-49-58(26-30)36-8-3-2-7-35(36)44/h2-10,21-24,26,28,31H,11-20,25H2,1H3,(H,48,50,52)(H,51,59,60)
InChIKeyGKJNDBCJFQLAOE-UHFFFAOYSA-N
MW885.95 g/mol
LogP6.47
Rot. Bonds10

About 1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 170639262) has the molecular formula C43H43F4N11O4S and a molecular weight of 885.95 g/mol. Its IUPAC name is 1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID170639262
Molecular FormulaC43H43F4N11O4S
Molecular Weight885.95 g/mol
Exact Mass885.32
IUPAC Name1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(-c8ccccc8F)c7)n6)CC5)c4)CC3)cc21
InChIInChI=1S/C43H43F4N11O4S/c1-54-37-22-29(9-10-33(37)40(53-54)57-20-15-38(59)51-42(57)60)28-11-16-55(17-12-28)25-27-5-4-6-32(21-27)63(61,62)56-18-13-31(14-19-56)50-41-48-24-34(43(45,46)47)39(52-41)30-23-49-58(26-30)36-8-3-2-7-35(36)44/h2-10,21-24,26,28,31H,11-20,25H2,1H3,(H,48,50,52)(H,51,59,60)
InChIKeyGKJNDBCJFQLAOE-UHFFFAOYSA-N
XLogP6.47
TPSA163.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.95
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 170639262) is 1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(-c8ccccc8F)c7)n6)CC5)c4)CC3)cc21.
What is the InChIKey of 1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is GKJNDBCJFQLAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F4N11O4S/c1-54-37-22-29(9-10-33(37)40(53-54)57-20-15-38(59)51-42(57)60)28-11-16-55(17-12-28)25-27-5-4-6-32(21-27)63(61,62)56-18-13-31(14-19-56)50-41-48-24-34(43(45,46)47)39(52-41)30-23-49-58(26-30)36-8-3-2-7-35(36)44/h2-10,21-24,26,28,31H,11-20,25H2,1H3,(H,48,50,52)(H,51,59,60).
What are the key properties of 1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 885.95 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[[3-[4-[[4-[1-(2-fluorophenyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170639262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).