ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate

C28H26F3N5O4 — CID 121263715

IUPACethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate
SMILESCCOC(=O)CN1c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3cc(F)c(-c4cnc(C(C)(C)O)nc4)cc3n12
InChIInChI=1S/C28H26F3N5O4/c1-4-39-23(37)13-35-18-6-5-7-22(40-27(30)31)24(18)20-10-21(35)25-34-17-9-16(29)15(8-19(17)36(20)25)14-11-32-26(33-12-14)28(2,3)38/h5-9,11-12,20-21,27,38H,4,10,13H2,1-3H3/t20-,21-/m1/s1
InChIKeyZADJOJNCBXSYJX-NHCUHLMSSA-N
MW553.54 g/mol
LogP4.88
Rot. Bonds7

About ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate

ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate (PubChem CID 121263715) has the molecular formula C28H26F3N5O4 and a molecular weight of 553.54 g/mol. Its IUPAC name is ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate
PubChem CID121263715
Molecular FormulaC28H26F3N5O4
Molecular Weight553.54 g/mol
Exact Mass553.19
IUPAC Nameethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate
SMILESCCOC(=O)CN1c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3cc(F)c(-c4cnc(C(C)(C)O)nc4)cc3n12
InChIInChI=1S/C28H26F3N5O4/c1-4-39-23(37)13-35-18-6-5-7-22(40-27(30)31)24(18)20-10-21(35)25-34-17-9-16(29)15(8-19(17)36(20)25)14-11-32-26(33-12-14)28(2,3)38/h5-9,11-12,20-21,27,38H,4,10,13H2,1-3H3/t20-,21-/m1/s1
InChIKeyZADJOJNCBXSYJX-NHCUHLMSSA-N
XLogP4.88
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate?
The IUPAC name of ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate (CID 121263715) is ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate is CCOC(=O)CN1c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3cc(F)c(-c4cnc(C(C)(C)O)nc4)cc3n12.
What is the InChIKey of ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate?
The InChIKey is ZADJOJNCBXSYJX-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H26F3N5O4/c1-4-39-23(37)13-35-18-6-5-7-22(40-27(30)31)24(18)20-10-21(35)25-34-17-9-16(29)15(8-19(17)36(20)25)14-11-32-26(33-12-14)28(2,3)38/h5-9,11-12,20-21,27,38H,4,10,13H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate?
ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate has a molecular weight of 553.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate is sourced from PubChem (CID 121263715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).