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

C35H44F3N7O6S — CID 170639524

IUPACtert-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
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cc(S(=O)(=O)N5CCC(NC(=O)OC(C)(C)C)CC5)ccc4C(F)(F)F)CC3)cc21
InChIInChI=1S/C35H44F3N7O6S/c1-34(2,3)51-33(48)39-25-11-16-44(17-12-25)52(49,50)26-6-8-28(35(36,37)38)24(19-26)21-43-14-9-22(10-15-43)23-5-7-27-29(20-23)42(4)41-31(27)45-18-13-30(46)40-32(45)47/h5-8,19-20,22,25H,9-18,21H2,1-4H3,(H,39,48)(H,40,46,47)
InChIKeyMKTFNMDIIFSKDJ-UHFFFAOYSA-N
MW747.84 g/mol
LogP5.10
Rot. Bonds7

About 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

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 (PubChem CID 170639524) has the molecular formula C35H44F3N7O6S and a molecular weight of 747.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170639524
Molecular FormulaC35H44F3N7O6S
Molecular Weight747.84 g/mol
Exact Mass747.30
IUPAC Nametert-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
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cc(S(=O)(=O)N5CCC(NC(=O)OC(C)(C)C)CC5)ccc4C(F)(F)F)CC3)cc21
InChIInChI=1S/C35H44F3N7O6S/c1-34(2,3)51-33(48)39-25-11-16-44(17-12-25)52(49,50)26-6-8-28(35(36,37)38)24(19-26)21-43-14-9-22(10-15-43)23-5-7-27-29(20-23)42(4)41-31(27)45-18-13-30(46)40-32(45)47/h5-8,19-20,22,25H,9-18,21H2,1-4H3,(H,39,48)(H,40,46,47)
InChIKeyMKTFNMDIIFSKDJ-UHFFFAOYSA-N
XLogP5.10
TPSA146.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.84
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[[8-methyl-7-oxo-6-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
CID 177155632
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
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
1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 177057020
tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate
CID 177160946
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
1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 178004492
1-[1-methyl-6-[1-[2-[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 170639322
1-[6-[1-[[2-fluoro-4-[3-[(3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 177057150

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cc(S(=O)(=O)N5CCC(NC(=O)OC(C)(C)C)CC5)ccc4C(F)(F)F)CC3)cc21.
What is the InChIKey of 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?
The InChIKey is MKTFNMDIIFSKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N7O6S/c1-34(2,3)51-33(48)39-25-11-16-44(17-12-25)52(49,50)26-6-8-28(35(36,37)38)24(19-26)21-43-14-9-22(10-15-43)23-5-7-27-29(20-23)42(4)41-31(27)45-18-13-30(46)40-32(45)47/h5-8,19-20,22,25H,9-18,21H2,1-4H3,(H,39,48)(H,40,46,47).
What are the key properties of 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?
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 has a molecular weight of 747.84 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170639524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).