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

C33H37F3N10O4S — CID 171565492

IUPAC1-[1-methyl-6-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methyl]indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(CN3CCN(c4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)cn6)CC5)c4)CC3)cc21
InChIInChI=1S/C33H37F3N10O4S/c1-42-28-17-22(5-6-27(28)30(41-42)46-12-9-29(47)40-32(46)48)21-43-13-15-44(16-14-43)25-3-2-4-26(18-25)51(49,50)45-10-7-24(8-11-45)39-31-37-19-23(20-38-31)33(34,35)36/h2-6,17-20,24H,7-16,21H2,1H3,(H,37,38,39)(H,40,47,48)
InChIKeyZPQOSSCMDZWJOH-UHFFFAOYSA-N
MW726.79 g/mol
LogP3.42
Rot. Bonds8

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

1-[1-methyl-6-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methyl]indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171565492) has the molecular formula C33H37F3N10O4S and a molecular weight of 726.79 g/mol. Its IUPAC name is 1-[1-methyl-6-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methyl]indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[1-methyl-6-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methyl]indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID171565492
Molecular FormulaC33H37F3N10O4S
Molecular Weight726.79 g/mol
Exact Mass726.27
IUPAC Name1-[1-methyl-6-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methyl]indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(CN3CCN(c4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)cn6)CC5)c4)CC3)cc21
InChIInChI=1S/C33H37F3N10O4S/c1-42-28-17-22(5-6-27(28)30(41-42)46-12-9-29(47)40-32(46)48)21-43-13-15-44(16-14-43)25-3-2-4-26(18-25)51(49,50)45-10-7-24(8-11-45)39-31-37-19-23(20-38-31)33(34,35)36/h2-6,17-20,24H,7-16,21H2,1H3,(H,37,38,39)(H,40,47,48)
InChIKeyZPQOSSCMDZWJOH-UHFFFAOYSA-N
XLogP3.42
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.79
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-6-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methyl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[1-methyl-6-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methyl]indazol-3-yl]-1,3-diazinane-2,4-dione (CID 171565492) is 1-[1-methyl-6-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methyl]indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[1-methyl-6-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methyl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[1-methyl-6-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methyl]indazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(CN3CCN(c4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)cn6)CC5)c4)CC3)cc21.
What is the InChIKey of 1-[1-methyl-6-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methyl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is ZPQOSSCMDZWJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N10O4S/c1-42-28-17-22(5-6-27(28)30(41-42)46-12-9-29(47)40-32(46)48)21-43-13-15-44(16-14-43)25-3-2-4-26(18-25)51(49,50)45-10-7-24(8-11-45)39-31-37-19-23(20-38-31)33(34,35)36/h2-6,17-20,24H,7-16,21H2,1H3,(H,37,38,39)(H,40,47,48).
What are the key properties of 1-[1-methyl-6-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methyl]indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[1-methyl-6-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methyl]indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 726.79 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-6-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methyl]indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171565492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).