(1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one

C26H20F5N5O3 — CID 172837686

About (1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one

(1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one (PubChem CID 172837686) has the molecular formula C26H20F5N5O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is (1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one.

Molecular Properties

• Compound Name: (1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one
• PubChem CID: 172837686
• Molecular Formula: C26H20F5N5O3
• Molecular Weight: 545.47 g/mol
• Exact Mass: 545.15
• IUPAC Name: (1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one
• SMILES: CC(C)(O)c1cnc(-c2c(OC(F)F)cc3c(c2F)[C@H]2C[C@@H](NC3=O)c3nc4ccccc4n32)nc1C(F)F
• InChI: InChI=1S/C26H20F5N5O3/c1-26(2,38)11-9-32-22(35-20(11)21(28)29)18-16(39-25(30)31)7-10-17(19(18)27)15-8-13(34-24(10)37)23-33-12-5-3-4-6-14(12)36(15)23/h3-7,9,13,15,21,25,38H,8H2,1-2H3,(H,34,37)/t13-,15-/m1/s1
• InChIKey: WJJSKEZUEKROSQ-UKRRQHHQSA-N
• XLogP: 5.18
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one?

The IUPAC name of (1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one (CID 172837686) is (1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one.

What is the SMILES notation for (1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one?

The canonical SMILES for (1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one is CC(C)(O)c1cnc(-c2c(OC(F)F)cc3c(c2F)[C@H]2C[C@@H](NC3=O)c3nc4ccccc4n32)nc1C(F)F.

What is the InChIKey of (1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one?

The InChIKey is WJJSKEZUEKROSQ-UKRRQHHQSA-N. The full InChI is InChI=1S/C26H20F5N5O3/c1-26(2,38)11-9-32-22(35-20(11)21(28)29)18-16(39-25(30)31)7-10-17(19(18)27)15-8-13(34-24(10)37)23-33-12-5-3-4-6-14(12)36(15)23/h3-7,9,13,15,21,25,38H,8H2,1-2H3,(H,34,37)/t13-,15-/m1/s1.

What are the key properties of (1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one?

(1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one has a molecular weight of 545.47 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one is sourced from PubChem (CID 172837686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).