5-[6-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C27H23F3N6O3 — CID 176711654

About 5-[6-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

5-[6-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176711654) has the molecular formula C27H23F3N6O3 and a molecular weight of 536.51 g/mol. Its IUPAC name is 5-[6-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[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-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• PubChem CID: 176711654
• Molecular Formula: C27H23F3N6O3
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.18
• IUPAC Name: 5-[6-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• SMILES: CC1(O)CC(N)(c2ncc(-c3ccn4nc5c(c4n3)C3CC5NC(=O)c4cccc(OC(F)F)c43)cc2F)C1
• InChI: InChI=1S/C27H23F3N6O3/c1-26(38)10-27(31,11-26)22-15(28)7-12(9-32-22)16-5-6-36-23(33-16)20-14-8-17(21(20)35-36)34-24(37)13-3-2-4-18(19(13)14)39-25(29)30/h2-7,9,14,17,25,38H,8,10-11,31H2,1H3,(H,34,37)
• InChIKey: FDBXXZRSWRXCGJ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 127.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[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-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176711654) is 5-[6-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[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-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[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-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is CC1(O)CC(N)(c2ncc(-c3ccn4nc5c(c4n3)C3CC5NC(=O)c4cccc(OC(F)F)c43)cc2F)C1.

What is the InChIKey of 5-[6-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The InChIKey is FDBXXZRSWRXCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O3/c1-26(38)10-27(31,11-26)22-15(28)7-12(9-32-22)16-5-6-36-23(33-16)20-14-8-17(21(20)35-36)34-24(37)13-3-2-4-18(19(13)14)39-25(29)30/h2-7,9,14,17,25,38H,8,10-11,31H2,1H3,(H,34,37).

What are the key properties of 5-[6-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

5-[6-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[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 536.51 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[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 176711654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).