2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol

C52H42F10N8O6 — CID 161248649

About 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 161248649) has the molecular formula C52H42F10N8O6 and a molecular weight of 1064.94 g/mol. Its IUPAC name is 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol
• PubChem CID: 161248649
• Molecular Formula: C52H42F10N8O6
• Molecular Weight: 1064.94 g/mol
• Exact Mass: 1064.31
• IUPAC Name: 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol
• SMILES: CC(C)(O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4OC(C(F)(F)F)c3cccc(OC(F)F)c32)cn1.CC(C)(O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4O[C@H](C(F)(F)F)c3cccc(OC(F)F)c32)cn1
• InChI: InChI=1S/2C26H21F5N4O3/c2*1-25(2,36)23-32-10-13(11-33-23)12-6-7-15-16(8-12)35-17-9-19(22(35)34-15)37-21(26(29,30)31)14-4-3-5-18(20(14)17)38-24(27)28/h2*3-8,10-11,17,19,21,24,36H,9H2,1-2H3/t17-,19-,21?;17-,19-,21+/m11/s1
• InChIKey: VAYXSBTZJPOJPG-MRXWYCEWSA-N
• XLogP: 11.98
• TPSA: 164.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.94
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol?

The IUPAC name of 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol (CID 161248649) is 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol?

The canonical SMILES for 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol is CC(C)(O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4OC(C(F)(F)F)c3cccc(OC(F)F)c32)cn1.CC(C)(O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4O[C@H](C(F)(F)F)c3cccc(OC(F)F)c32)cn1.

What is the InChIKey of 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol?

The InChIKey is VAYXSBTZJPOJPG-MRXWYCEWSA-N. The full InChI is InChI=1S/2C26H21F5N4O3/c2*1-25(2,36)23-32-10-13(11-33-23)12-6-7-15-16(8-12)35-17-9-19(22(35)34-15)37-21(26(29,30)31)14-4-3-5-18(20(14)17)38-24(27)28/h2*3-8,10-11,17,19,21,24,36H,9H2,1-2H3/t17-,19-,21?;17-,19-,21+/m11/s1.

What are the key properties of 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol?

2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 1064.94 g/mol, XLogP of 11.98, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 161248649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).