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

C38H45F4N11O4S — CID 171565466

IUPAC1-[5-fluoro-1-methyl-6-[4-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2cc(F)c(N3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)cc21
InChIInChI=1S/C38H45F4N11O4S/c1-48-32-21-33(31(39)20-30(32)35(47-48)53-14-9-34(54)46-37(53)55)51-17-15-49(16-18-51)24-25-5-10-50(11-6-25)28-3-2-4-29(19-28)58(56,57)52-12-7-27(8-13-52)45-36-43-22-26(23-44-36)38(40,41)42/h2-4,19-23,25,27H,5-18,24H2,1H3,(H,43,44,45)(H,46,54,55)
InChIKeyZYJRTNMIJCLOEM-UHFFFAOYSA-N
MW827.91 g/mol
LogP4.27
Rot. Bonds9

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

1-[5-fluoro-1-methyl-6-[4-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171565466) has the molecular formula C38H45F4N11O4S and a molecular weight of 827.91 g/mol. Its IUPAC name is 1-[5-fluoro-1-methyl-6-[4-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[5-fluoro-1-methyl-6-[4-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID171565466
Molecular FormulaC38H45F4N11O4S
Molecular Weight827.91 g/mol
Exact Mass827.33
IUPAC Name1-[5-fluoro-1-methyl-6-[4-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2cc(F)c(N3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)cc21
InChIInChI=1S/C38H45F4N11O4S/c1-48-32-21-33(31(39)20-30(32)35(47-48)53-14-9-34(54)46-37(53)55)51-17-15-49(16-18-51)24-25-5-10-50(11-6-25)28-3-2-4-29(19-28)58(56,57)52-12-7-27(8-13-52)45-36-43-22-26(23-44-36)38(40,41)42/h2-4,19-23,25,27H,5-18,24H2,1H3,(H,43,44,45)(H,46,54,55)
InChIKeyZYJRTNMIJCLOEM-UHFFFAOYSA-N
XLogP4.27
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.91
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-1-methyl-6-[4-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[5-fluoro-1-methyl-6-[4-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (CID 171565466) is 1-[5-fluoro-1-methyl-6-[4-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[5-fluoro-1-methyl-6-[4-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[5-fluoro-1-methyl-6-[4-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c(N3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)cc21.
What is the InChIKey of 1-[5-fluoro-1-methyl-6-[4-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is ZYJRTNMIJCLOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F4N11O4S/c1-48-32-21-33(31(39)20-30(32)35(47-48)53-14-9-34(54)46-37(53)55)51-17-15-49(16-18-51)24-25-5-10-50(11-6-25)28-3-2-4-29(19-28)58(56,57)52-12-7-27(8-13-52)45-36-43-22-26(23-44-36)38(40,41)42/h2-4,19-23,25,27H,5-18,24H2,1H3,(H,43,44,45)(H,46,54,55).
What are the key properties of 1-[5-fluoro-1-methyl-6-[4-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[5-fluoro-1-methyl-6-[4-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 827.91 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-1-methyl-6-[4-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171565466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).