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

C35H37F3N6O4S — CID 90037895

IUPACtert-butyl N-[(1S,2R)-2-[[5-methyl-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)c4cnc(N[C@@H]5CCCC[C@@H]5NC(=O)OC(C)(C)C)nc34)c3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C35H37F3N6O4S/c1-20-10-13-23(14-11-20)49(46,47)44-19-27(24-15-12-22(16-30(24)44)35(36,37)38)26-18-39-21(2)25-17-40-32(43-31(25)26)41-28-8-6-7-9-29(28)42-33(45)48-34(3,4)5/h10-19,28-29H,6-9H2,1-5H3,(H,42,45)(H,40,41,43)/t28-,29+/m1/s1
InChIKeyCBZHRGYKCJSKTB-WDYNHAJCSA-N
MW694.78 g/mol
LogP7.77
Rot. Bonds6

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

tert-butyl N-[(1S,2R)-2-[[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 90037895) has the molecular formula C35H37F3N6O4S and a molecular weight of 694.78 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[5-methyl-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-[(1S,2R)-2-[[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID90037895
Molecular FormulaC35H37F3N6O4S
Molecular Weight694.78 g/mol
Exact Mass694.25
IUPAC Nametert-butyl N-[(1S,2R)-2-[[5-methyl-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)c4cnc(N[C@@H]5CCCC[C@@H]5NC(=O)OC(C)(C)C)nc34)c3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C35H37F3N6O4S/c1-20-10-13-23(14-11-20)49(46,47)44-19-27(24-15-12-22(16-30(24)44)35(36,37)38)26-18-39-21(2)25-17-40-32(43-31(25)26)41-28-8-6-7-9-29(28)42-33(45)48-34(3,4)5/h10-19,28-29H,6-9H2,1-5H3,(H,42,45)(H,40,41,43)/t28-,29+/m1/s1
InChIKeyCBZHRGYKCJSKTB-WDYNHAJCSA-N
XLogP7.77
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.78
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1S,2R)-2-[[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-methyl-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-[(1S,2R)-2-[[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 90037895) is tert-butyl N-[(1S,2R)-2-[[5-methyl-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-[(1S,2R)-2-[[5-methyl-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-[(1S,2R)-2-[[5-methyl-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)c4cnc(N[C@@H]5CCCC[C@@H]5NC(=O)OC(C)(C)C)nc34)c3ccc(C(F)(F)F)cc32)cc1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is CBZHRGYKCJSKTB-WDYNHAJCSA-N. The full InChI is InChI=1S/C35H37F3N6O4S/c1-20-10-13-23(14-11-20)49(46,47)44-19-27(24-15-12-22(16-30(24)44)35(36,37)38)26-18-39-21(2)25-17-40-32(43-31(25)26)41-28-8-6-7-9-29(28)42-33(45)48-34(3,4)5/h10-19,28-29H,6-9H2,1-5H3,(H,42,45)(H,40,41,43)/t28-,29+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[[5-methyl-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 694.78 g/mol, XLogP of 7.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[[5-methyl-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 90037895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).