1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one

C38H46F5N9O5S — CID 177048487

IUPAC1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one
SMILESCC(Cc1cc(S(=O)(=O)N2CCC(Nc3ncc(OC(F)F)cn3)CC2)ccc1C(F)(F)F)CN1CCC(c2ccc3c(N4CCC(=O)NC4O)nn(C)c3c2)CC1
InChIInChI=1S/C38H46F5N9O5S/c1-23(22-50-12-7-24(8-13-50)25-3-5-30-32(19-25)49(2)48-34(30)52-16-11-33(53)47-37(52)54)17-26-18-29(4-6-31(26)38(41,42)43)58(55,56)51-14-9-27(10-15-51)46-36-44-20-28(21-45-36)57-35(39)40/h3-6,18-21,23-24,27,35,37,54H,7-17,22H2,1-2H3,(H,47,53)(H,44,45,46)
InChIKeyPWFRXXRPZMCVDF-UHFFFAOYSA-N
MW835.90 g/mol
LogP4.91
Rot. Bonds12

About 1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one

1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one (PubChem CID 177048487) has the molecular formula C38H46F5N9O5S and a molecular weight of 835.90 g/mol. Its IUPAC name is 1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one.

Molecular Properties

Compound Name1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one
PubChem CID177048487
Molecular FormulaC38H46F5N9O5S
Molecular Weight835.90 g/mol
Exact Mass835.33
IUPAC Name1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one
SMILESCC(Cc1cc(S(=O)(=O)N2CCC(Nc3ncc(OC(F)F)cn3)CC2)ccc1C(F)(F)F)CN1CCC(c2ccc3c(N4CCC(=O)NC4O)nn(C)c3c2)CC1
InChIInChI=1S/C38H46F5N9O5S/c1-23(22-50-12-7-24(8-13-50)25-3-5-30-32(19-25)49(2)48-34(30)52-16-11-33(53)47-37(52)54)17-26-18-29(4-6-31(26)38(41,42)43)58(55,56)51-14-9-27(10-15-51)46-36-44-20-28(21-45-36)57-35(39)40/h3-6,18-21,23-24,27,35,37,54H,7-17,22H2,1-2H3,(H,47,53)(H,44,45,46)
InChIKeyPWFRXXRPZMCVDF-UHFFFAOYSA-N
XLogP4.91
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.90
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one with MolForge

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Related Compounds

1-[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbutyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 178017743
2-[[(2R)-1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]propan-2-yl]amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
CID 177048503
4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide
CID 178017514
3-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(difluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 177367705
tert-butyl N-[1-[3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 170639524
4-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-(2,2,2-trifluoroethyl)indazol-6-yl]piperidin-1-yl]-2-methylpropyl]benzonitrile
CID 177155655
1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565599
1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565712
2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
CID 177367622
1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565595
1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 178004317
3-[6-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 178017702

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one?
The IUPAC name of 1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one (CID 177048487) is 1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one.
What is the SMILES notation for 1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one?
The canonical SMILES for 1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one is CC(Cc1cc(S(=O)(=O)N2CCC(Nc3ncc(OC(F)F)cn3)CC2)ccc1C(F)(F)F)CN1CCC(c2ccc3c(N4CCC(=O)NC4O)nn(C)c3c2)CC1.
What is the InChIKey of 1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one?
The InChIKey is PWFRXXRPZMCVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F5N9O5S/c1-23(22-50-12-7-24(8-13-50)25-3-5-30-32(19-25)49(2)48-34(30)52-16-11-33(53)47-37(52)54)17-26-18-29(4-6-31(26)38(41,42)43)58(55,56)51-14-9-27(10-15-51)46-36-44-20-28(21-45-36)57-35(39)40/h3-6,18-21,23-24,27,35,37,54H,7-17,22H2,1-2H3,(H,47,53)(H,44,45,46).
What are the key properties of 1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one?
1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one has a molecular weight of 835.90 g/mol, XLogP of 4.91, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[3-[5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-2-hydroxy-1,3-diazinan-4-one is sourced from PubChem (CID 177048487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).