1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone

C26H23F2N5O3 — CID 121263767

IUPAC1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone
SMILESCC(=O)N1c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc(C(C)(C)O)nc4)cc3n12
InChIInChI=1S/C26H23F2N5O3/c1-13(34)32-17-5-4-6-21(36-25(27)28)22(17)19-10-20(32)23-31-16-8-7-14(9-18(16)33(19)23)15-11-29-24(30-12-15)26(2,3)35/h4-9,11-12,19-20,25,35H,10H2,1-3H3/t19-,20-/m1/s1
InChIKeyMVAQWHYFDMZVTR-WOJBJXKFSA-N
MW491.50 g/mol
LogP4.72
Rot. Bonds4

About 1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone

1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone (PubChem CID 121263767) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is 1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone.

Molecular Properties

Compound Name1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone
PubChem CID121263767
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone
SMILESCC(=O)N1c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc(C(C)(C)O)nc4)cc3n12
InChIInChI=1S/C26H23F2N5O3/c1-13(34)32-17-5-4-6-21(36-25(27)28)22(17)19-10-20(32)23-31-16-8-7-14(9-18(16)33(19)23)15-11-29-24(30-12-15)26(2,3)35/h4-9,11-12,19-20,25,35H,10H2,1-3H3/t19-,20-/m1/s1
InChIKeyMVAQWHYFDMZVTR-WOJBJXKFSA-N
XLogP4.72
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone?
The IUPAC name of 1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone (CID 121263767) is 1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone.
What is the SMILES notation for 1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone?
The canonical SMILES for 1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone is CC(=O)N1c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc(C(C)(C)O)nc4)cc3n12.
What is the InChIKey of 1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone?
The InChIKey is MVAQWHYFDMZVTR-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c1-13(34)32-17-5-4-6-21(36-25(27)28)22(17)19-10-20(32)23-31-16-8-7-14(9-18(16)33(19)23)15-11-29-24(30-12-15)26(2,3)35/h4-9,11-12,19-20,25,35H,10H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of 1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone?
1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone has a molecular weight of 491.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,11R)-17-(difluoromethoxy)-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]ethanone is sourced from PubChem (CID 121263767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).