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

C35H47F3N10O4S — CID 171565744

IUPAC1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CCCC4CCN(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)cn6)CC5)CC4)CC3)cc21
InChIInChI=1S/C35H47F3N10O4S/c1-44-30-21-26(4-5-29(30)32(43-44)48-20-12-31(49)42-34(48)50)25-8-14-45(15-9-25)13-2-3-24-6-16-46(17-7-24)53(51,52)47-18-10-28(11-19-47)41-33-39-22-27(23-40-33)35(36,37)38/h4-5,21-25,28H,2-3,6-20H2,1H3,(H,39,40,41)(H,42,49,50)
InChIKeyOBEQEGPZBFLSAB-UHFFFAOYSA-N
MW760.89 g/mol
LogP4.32
Rot. Bonds10

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

1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171565744) has the molecular formula C35H47F3N10O4S and a molecular weight of 760.89 g/mol. Its IUPAC name is 1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID171565744
Molecular FormulaC35H47F3N10O4S
Molecular Weight760.89 g/mol
Exact Mass760.35
IUPAC Name1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CCCC4CCN(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)cn6)CC5)CC4)CC3)cc21
InChIInChI=1S/C35H47F3N10O4S/c1-44-30-21-26(4-5-29(30)32(43-44)48-20-12-31(49)42-34(48)50)25-8-14-45(15-9-25)13-2-3-24-6-16-46(17-7-24)53(51,52)47-18-10-28(11-19-47)41-33-39-22-27(23-40-33)35(36,37)38/h4-5,21-25,28H,2-3,6-20H2,1H3,(H,39,40,41)(H,42,49,50)
InChIKeyOBEQEGPZBFLSAB-UHFFFAOYSA-N
XLogP4.32
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.89
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (CID 171565744) is 1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CCCC4CCN(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)cn6)CC5)CC4)CC3)cc21.
What is the InChIKey of 1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is OBEQEGPZBFLSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F3N10O4S/c1-44-30-21-26(4-5-29(30)32(43-44)48-20-12-31(49)42-34(48)50)25-8-14-45(15-9-25)13-2-3-24-6-16-46(17-7-24)53(51,52)47-18-10-28(11-19-47)41-33-39-22-27(23-40-33)35(36,37)38/h4-5,21-25,28H,2-3,6-20H2,1H3,(H,39,40,41)(H,42,49,50).
What are the key properties of 1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 760.89 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171565744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).