2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethoxy)-2,9,12-triazapentacyclo[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

C26H22F5N5O3 — CID 151683934

About 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethoxy)-2,9,12-triazapentacyclo[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-(trifluoromethoxy)-2,9,12-triazapentacyclo[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 151683934) has the molecular formula C26H22F5N5O3 and a molecular weight of 547.48 g/mol. Its IUPAC name is 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethoxy)-2,9,12-triazapentacyclo[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-(trifluoromethoxy)-2,9,12-triazapentacyclo[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: 151683934
• Molecular Formula: C26H22F5N5O3
• Molecular Weight: 547.48 g/mol
• Exact Mass: 547.16
• IUPAC Name: 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethoxy)-2,9,12-triazapentacyclo[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]4N[C@@H](OC(F)(F)F)c3cccc(OC(F)F)c32)cn1
• InChI: InChI=1S/C26H22F5N5O3/c1-25(2,37)23-32-10-13(11-33-23)12-6-7-15-17(8-12)36-18-9-16(21(36)34-15)35-22(39-26(29,30)31)14-4-3-5-19(20(14)18)38-24(27)28/h3-8,10-11,16,18,22,24,35,37H,9H2,1-2H3/t16-,18-,22+/m1/s1
• InChIKey: RBCYLZDHUXJULJ-CDMIOBSGSA-N
• XLogP: 5.49
• TPSA: 94.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethoxy)-2,9,12-triazapentacyclo[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-(trifluoromethoxy)-2,9,12-triazapentacyclo[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 151683934) is 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethoxy)-2,9,12-triazapentacyclo[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-(trifluoromethoxy)-2,9,12-triazapentacyclo[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-(trifluoromethoxy)-2,9,12-triazapentacyclo[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]4N[C@@H](OC(F)(F)F)c3cccc(OC(F)F)c32)cn1.

What is the InChIKey of 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethoxy)-2,9,12-triazapentacyclo[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 RBCYLZDHUXJULJ-CDMIOBSGSA-N. The full InChI is InChI=1S/C26H22F5N5O3/c1-25(2,37)23-32-10-13(11-33-23)12-6-7-15-17(8-12)36-18-9-16(21(36)34-15)35-22(39-26(29,30)31)14-4-3-5-19(20(14)18)38-24(27)28/h3-8,10-11,16,18,22,24,35,37H,9H2,1-2H3/t16-,18-,22+/m1/s1.

What are the key properties of 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethoxy)-2,9,12-triazapentacyclo[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-(trifluoromethoxy)-2,9,12-triazapentacyclo[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 547.48 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethoxy)-2,9,12-triazapentacyclo[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 151683934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).