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

C26H24F3N5O2 — CID 130270336

IUPACbenzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1)OCc1ccccc1
InChIInChI=1S/C26H24F3N5O2/c27-16-9-19-20(12-30-23(19)21(28)10-16)24-31-13-22(29)25(34-24)32-17-7-4-8-18(11-17)33-26(35)36-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,12-13,17-18,30H,4,7-8,11,14H2,(H,33,35)(H,31,32,34)/t17-,18+/m1/s1
InChIKeyGWMGNPQVZPUSKH-MSOLQXFVSA-N
MW495.51 g/mol
LogP5.69
Rot. Bonds6

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

benzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 130270336) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID130270336
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Namebenzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1)OCc1ccccc1
InChIInChI=1S/C26H24F3N5O2/c27-16-9-19-20(12-30-23(19)21(28)10-16)24-31-13-22(29)25(34-24)32-17-7-4-8-18(11-17)33-26(35)36-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,12-13,17-18,30H,4,7-8,11,14H2,(H,33,35)(H,31,32,34)/t17-,18+/m1/s1
InChIKeyGWMGNPQVZPUSKH-MSOLQXFVSA-N
XLogP5.69
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 130270336) is benzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate is O=C(N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is GWMGNPQVZPUSKH-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c27-16-9-19-20(12-30-23(19)21(28)10-16)24-31-13-22(29)25(34-24)32-17-7-4-8-18(11-17)33-26(35)36-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,12-13,17-18,30H,4,7-8,11,14H2,(H,33,35)(H,31,32,34)/t17-,18+/m1/s1.
What are the key properties of benzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?
benzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 495.51 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 130270336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).