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

C38H46F3N11O4S — CID 171565344

IUPAC1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ncc(C3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)cc21
InChIInChI=1S/C38H46F3N11O4S/c1-48-32-19-27(21-42-34(32)35(47-48)52-18-11-33(53)46-37(52)54)26-7-12-49(13-8-26)24-25-5-14-50(15-6-25)30-3-2-4-31(20-30)57(55,56)51-16-9-29(10-17-51)45-36-43-22-28(23-44-36)38(39,40)41/h2-4,19-23,25-26,29H,5-18,24H2,1H3,(H,43,44,45)(H,46,53,54)
InChIKeyIRVPHYHUTLEPRK-UHFFFAOYSA-N
MW809.92 g/mol
LogP4.58
Rot. Bonds9

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

1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171565344) has the molecular formula C38H46F3N11O4S and a molecular weight of 809.92 g/mol. Its IUPAC name is 1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-3-yl]-1,3-diazinane-2,4-dione
PubChem CID171565344
Molecular FormulaC38H46F3N11O4S
Molecular Weight809.92 g/mol
Exact Mass809.34
IUPAC Name1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ncc(C3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)cc21
InChIInChI=1S/C38H46F3N11O4S/c1-48-32-19-27(21-42-34(32)35(47-48)52-18-11-33(53)46-37(52)54)26-7-12-49(13-8-26)24-25-5-14-50(15-6-25)30-3-2-4-31(20-30)57(55,56)51-16-9-29(10-17-51)45-36-43-22-28(23-44-36)38(39,40)41/h2-4,19-23,25-26,29H,5-18,24H2,1H3,(H,43,44,45)(H,46,53,54)
InChIKeyIRVPHYHUTLEPRK-UHFFFAOYSA-N
XLogP4.58
TPSA161.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.92
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-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-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-3-yl]-1,3-diazinane-2,4-dione (CID 171565344) is 1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ncc(C3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)cc21.
What is the InChIKey of 1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is IRVPHYHUTLEPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3N11O4S/c1-48-32-19-27(21-42-34(32)35(47-48)52-18-11-33(53)46-37(52)54)26-7-12-49(13-8-26)24-25-5-14-50(15-6-25)30-3-2-4-31(20-30)57(55,56)51-16-9-29(10-17-51)45-36-43-22-28(23-44-36)38(39,40)41/h2-4,19-23,25-26,29H,5-18,24H2,1H3,(H,43,44,45)(H,46,53,54).
What are the key properties of 1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-3-yl]-1,3-diazinane-2,4-dione?
1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 809.92 g/mol, XLogP of 4.58, 9 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-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazolo[4,3-b]pyridin-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171565344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).