benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate

C33H30F3N5O4S — CID 140961507

IUPACbenzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](NC(=O)OCc5ccccc5)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C33H30F3N5O4S/c1-20-10-12-25(13-11-20)46(43,44)41-18-27(26-14-22(34)15-28(35)30(26)41)31-37-17-29(36)32(40-31)38-23-8-5-9-24(16-23)39-33(42)45-19-21-6-3-2-4-7-21/h2-4,6-7,10-15,17-18,23-24H,5,8-9,16,19H2,1H3,(H,39,42)(H,37,38,40)/t23-,24+/m1/s1
InChIKeyJLIBNCXOJBLJOW-RPWUZVMVSA-N
MW649.70 g/mol
LogP6.71
Rot. Bonds8

About benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate

benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 140961507) has the molecular formula C33H30F3N5O4S and a molecular weight of 649.70 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID140961507
Molecular FormulaC33H30F3N5O4S
Molecular Weight649.70 g/mol
Exact Mass649.20
IUPAC Namebenzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](NC(=O)OCc5ccccc5)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C33H30F3N5O4S/c1-20-10-12-25(13-11-20)46(43,44)41-18-27(26-14-22(34)15-28(35)30(26)41)31-37-17-29(36)32(40-31)38-23-8-5-9-24(16-23)39-33(42)45-19-21-6-3-2-4-7-21/h2-4,6-7,10-15,17-18,23-24H,5,8-9,16,19H2,1H3,(H,39,42)(H,37,38,40)/t23-,24+/m1/s1
InChIKeyJLIBNCXOJBLJOW-RPWUZVMVSA-N
XLogP6.71
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 140961507) is benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](NC(=O)OCc5ccccc5)C4)n3)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is JLIBNCXOJBLJOW-RPWUZVMVSA-N. The full InChI is InChI=1S/C33H30F3N5O4S/c1-20-10-12-25(13-11-20)46(43,44)41-18-27(26-14-22(34)15-28(35)30(26)41)31-37-17-29(36)32(40-31)38-23-8-5-9-24(16-23)39-33(42)45-19-21-6-3-2-4-7-21/h2-4,6-7,10-15,17-18,23-24H,5,8-9,16,19H2,1H3,(H,39,42)(H,37,38,40)/t23-,24+/m1/s1.
What are the key properties of benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?
benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 649.70 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 140961507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).