tert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C35H35F5N6O4S — CID 123810050

IUPACtert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnc(C(F)F)c4cnc(NC5CCCCC5NC(=O)OC(C)(C)C)nc34)c3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C35H35F5N6O4S/c1-19-9-12-21(13-10-19)51(48,49)46-18-25(22-14-11-20(15-28(22)46)35(38,39)40)23-16-41-30(31(36)37)24-17-42-32(45-29(23)24)43-26-7-5-6-8-27(26)44-33(47)50-34(2,3)4/h9-18,26-27,31H,5-8H2,1-4H3,(H,44,47)(H,42,43,45)
InChIKeyJTCOOXWVXZUQCX-UHFFFAOYSA-N
MW730.76 g/mol
LogP8.40
Rot. Bonds7

About tert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 123810050) has the molecular formula C35H35F5N6O4S and a molecular weight of 730.76 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID123810050
Molecular FormulaC35H35F5N6O4S
Molecular Weight730.76 g/mol
Exact Mass730.24
IUPAC Nametert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnc(C(F)F)c4cnc(NC5CCCCC5NC(=O)OC(C)(C)C)nc34)c3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C35H35F5N6O4S/c1-19-9-12-21(13-10-19)51(48,49)46-18-25(22-14-11-20(15-28(22)46)35(38,39)40)23-16-41-30(31(36)37)24-17-42-32(45-29(23)24)43-26-7-5-6-8-27(26)44-33(47)50-34(2,3)4/h9-18,26-27,31H,5-8H2,1-4H3,(H,44,47)(H,42,43,45)
InChIKeyJTCOOXWVXZUQCX-UHFFFAOYSA-N
XLogP8.40
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.76
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[4-[[4-[1-(4-Methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 164622381
4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide
CID 162662990
3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide
CID 162673062
1-Ethyl-3-[4-[[7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-yl]amino]phenyl]sulfonylurea
CID 10128500
1-Cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-yl]amino]phenyl]sulfonylurea
CID 10128999
Tert-butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate
CID 10579279
Tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate
CID 10841330
tert-butyl N-[(1S)-3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]quinazolin-4-yl]cyclopentyl]carbamate
CID 57545820
tert-butyl N-[(3R)-1-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]quinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 57545847
Tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate
CID 59286986
tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)pyridin-2-yl]methyl]carbamate
CID 59362605
tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate
CID 59744370

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 123810050) is tert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3cnc(C(F)F)c4cnc(NC5CCCCC5NC(=O)OC(C)(C)C)nc34)c3ccc(C(F)(F)F)cc32)cc1.
What is the InChIKey of tert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is JTCOOXWVXZUQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F5N6O4S/c1-19-9-12-21(13-10-19)51(48,49)46-18-25(22-14-11-20(15-28(22)46)35(38,39)40)23-16-41-30(31(36)37)24-17-42-32(45-29(23)24)43-26-7-5-6-8-27(26)44-33(47)50-34(2,3)4/h9-18,26-27,31H,5-8H2,1-4H3,(H,44,47)(H,42,43,45).
What are the key properties of tert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 730.76 g/mol, XLogP of 8.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 123810050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).