(1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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

C28H26F3N7O3 — CID 176651114

About (1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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

(1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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 176651114) has the molecular formula C28H26F3N7O3 and a molecular weight of 568.57 g/mol. Its IUPAC name is (1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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: (1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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: 176651114
• Molecular Formula: C28H26F3N7O3
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.22
• IUPAC Name: (1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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: [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3cc(F)c(-c4cnc(C5(N)CC(C)(CO)C5)nc4)nc3c12
• InChI: InChI=1S/C28H26F3N7O3/c1-27(12-39)10-28(32,11-27)25-33-7-13(8-34-25)21-16(29)9-38-23(35-21)20-15-6-17(22(20)36-38)37(2)24(40)14-4-3-5-18(19(14)15)41-26(30)31/h3-5,7-9,15,17,26,39H,6,10-12,32H2,1-2H3/t15-,17-,27?,28?/m1/s1/i2D3
• InChIKey: FXXUCCAENFPRIN-XKUMPZKTSA-N
• XLogP: 3.54
• TPSA: 131.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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 (1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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 176651114) is (1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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 (1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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 (1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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 [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3cc(F)c(-c4cnc(C5(N)CC(C)(CO)C5)nc4)nc3c12.

What is the InChIKey of (1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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 FXXUCCAENFPRIN-XKUMPZKTSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c1-27(12-39)10-28(32,11-27)25-33-7-13(8-34-25)21-16(29)9-38-23(35-21)20-15-6-17(22(20)36-38)37(2)24(40)14-4-3-5-18(19(14)15)41-26(30)31/h3-5,7-9,15,17,26,39H,6,10-12,32H2,1-2H3/t15-,17-,27?,28?/m1/s1/i2D3.

What are the key properties of (1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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?

(1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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 568.57 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-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 176651114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).