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

C27H23F2N5O4 — CID 172776671

About (1R,11R)-16-(difluoromethoxy)-17-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-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-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-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 172776671) has the molecular formula C27H23F2N5O4 and a molecular weight of 519.51 g/mol. Its IUPAC name is (1R,11R)-16-(difluoromethoxy)-17-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-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-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-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: 172776671
• Molecular Formula: C27H23F2N5O4
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.17
• IUPAC Name: (1R,11R)-16-(difluoromethoxy)-17-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-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: CCc1c(OC(F)F)cc2c(c1-c1ccnc(C(=O)C(C)O)n1)[C@H]1C[C@@H](NC2=O)c2nc3ccccc3n21
• InChI: InChI=1S/C27H23F2N5O4/c1-3-13-20(38-27(28)29)10-14-22(21(13)16-8-9-30-24(31-16)23(36)12(2)35)19-11-17(33-26(14)37)25-32-15-6-4-5-7-18(15)34(19)25/h4-10,12,17,19,27,35H,3,11H2,1-2H3,(H,33,37)/t12?,17-,19-/m1/s1
• InChIKey: NRNPPHBDUPYACJ-RHABNTCASA-N
• XLogP: 4.00
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-16-(difluoromethoxy)-17-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-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-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-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 172776671) is (1R,11R)-16-(difluoromethoxy)-17-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-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-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-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-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-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 CCc1c(OC(F)F)cc2c(c1-c1ccnc(C(=O)C(C)O)n1)[C@H]1C[C@@H](NC2=O)c2nc3ccccc3n21.

What is the InChIKey of (1R,11R)-16-(difluoromethoxy)-17-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-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 NRNPPHBDUPYACJ-RHABNTCASA-N. The full InChI is InChI=1S/C27H23F2N5O4/c1-3-13-20(38-27(28)29)10-14-22(21(13)16-8-9-30-24(31-16)23(36)12(2)35)19-11-17(33-26(14)37)25-32-15-6-4-5-7-18(15)34(19)25/h4-10,12,17,19,27,35H,3,11H2,1-2H3,(H,33,37)/t12?,17-,19-/m1/s1.

What are the key properties of (1R,11R)-16-(difluoromethoxy)-17-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-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-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-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 519.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R)-16-(difluoromethoxy)-17-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-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 172776671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).