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

C38H46F6N12O4S — CID 172652590

IUPAC1-[1-methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCN(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)CC4)CC3)cc21
InChIInChI=1S/C38H46F6N12O4S/c1-51-31-18-26(2-3-29(31)34(50-51)56-17-10-32(57)48-36(56)58)25-6-11-52(12-7-25)21-24-4-13-54(14-5-24)61(59,60)55-15-8-28(9-16-55)47-35-45-20-30(38(42,43)44)33(49-35)27-19-46-53(22-27)23-37(39,40)41/h2-3,18-20,22,24-25,28H,4-17,21,23H2,1H3,(H,45,47,49)(H,48,57,58)
InChIKeyUWPRKVOQVRSNIB-UHFFFAOYSA-N
MW880.92 g/mol
LogP4.97
Rot. Bonds10

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

1-[1-methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 172652590) has the molecular formula C38H46F6N12O4S and a molecular weight of 880.92 g/mol. Its IUPAC name is 1-[1-methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[1-methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID172652590
Molecular FormulaC38H46F6N12O4S
Molecular Weight880.92 g/mol
Exact Mass880.34
IUPAC Name1-[1-methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCN(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)CC4)CC3)cc21
InChIInChI=1S/C38H46F6N12O4S/c1-51-31-18-26(2-3-29(31)34(50-51)56-17-10-32(57)48-36(56)58)25-6-11-52(12-7-25)21-24-4-13-54(14-5-24)61(59,60)55-15-8-28(9-16-55)47-35-45-20-30(38(42,43)44)33(49-35)27-19-46-53(22-27)23-37(39,40)41/h2-3,18-20,22,24-25,28H,4-17,21,23H2,1H3,(H,45,47,49)(H,48,57,58)
InChIKeyUWPRKVOQVRSNIB-UHFFFAOYSA-N
XLogP4.97
TPSA166.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.92
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[1-methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]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-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[1-methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (CID 172652590) is 1-[1-methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[1-methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[1-methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCN(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)CC4)CC3)cc21.
What is the InChIKey of 1-[1-methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is UWPRKVOQVRSNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F6N12O4S/c1-51-31-18-26(2-3-29(31)34(50-51)56-17-10-32(57)48-36(56)58)25-6-11-52(12-7-25)21-24-4-13-54(14-5-24)61(59,60)55-15-8-28(9-16-55)47-35-45-20-30(38(42,43)44)33(49-35)27-19-46-53(22-27)23-37(39,40)41/h2-3,18-20,22,24-25,28H,4-17,21,23H2,1H3,(H,45,47,49)(H,48,57,58).
What are the key properties of 1-[1-methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[1-methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 880.92 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-6-[1-[[1-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172652590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).