5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C27H22F3N5O2 — CID 176711627

About 5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176711627) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

• Compound Name: 5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• PubChem CID: 176711627
• Molecular Formula: C27H22F3N5O2
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.17
• IUPAC Name: 5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• SMILES: CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(C5CCN5)c(F)c4)cc3c12
• InChI: InChI=1S/C27H22F3N5O2/c1-34-20-11-16(22-15(26(34)36)3-2-4-21(22)37-27(29)30)23-19-10-13(6-8-35(19)33-25(20)23)14-9-17(28)24(32-12-14)18-5-7-31-18/h2-4,6,8-10,12,16,18,20,27,31H,5,7,11H2,1H3
• InChIKey: RRSSAFGPNDDASL-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The IUPAC name of 5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176711627) is 5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

What is the SMILES notation for 5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The canonical SMILES for 5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(C5CCN5)c(F)c4)cc3c12.

What is the InChIKey of 5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The InChIKey is RRSSAFGPNDDASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c1-34-20-11-16(22-15(26(34)36)3-2-4-21(22)37-27(29)30)23-19-10-13(6-8-35(19)33-25(20)23)14-9-17(28)24(32-12-14)18-5-7-31-18/h2-4,6,8-10,12,16,18,20,27,31H,5,7,11H2,1H3.

What are the key properties of 5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 505.50 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176711627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).