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

C28H24F3N5O4 — CID 176651174

IUPAC(1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3cc(F)c(-c4cnc(C5(O)CC(C)(O)C5)nc4)cc3c12
InChIInChI=1S/C28H24F3N5O4/c1-27(38)11-28(39,12-27)25-32-8-13(9-33-25)15-6-18-22-16-7-19(23(22)34-36(18)10-17(15)29)35(2)24(37)14-4-3-5-20(21(14)16)40-26(30)31/h3-6,8-10,16,19,26,38-39H,7,11-12H2,1-2H3/t16-,19-,27?,28?/m1/s1/i2D3
InChIKeyULEQVGYMNLMGQM-WAPVVGJFSA-N
MW554.54 g/mol
LogP3.93
Rot. Bonds5

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

(1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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 176651174) has the molecular formula C28H24F3N5O4 and a molecular weight of 554.54 g/mol. Its IUPAC name is (1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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(1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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 CID176651174
Molecular FormulaC28H24F3N5O4
Molecular Weight554.54 g/mol
Exact Mass554.20
IUPAC Name(1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3cc(F)c(-c4cnc(C5(O)CC(C)(O)C5)nc4)cc3c12
InChIInChI=1S/C28H24F3N5O4/c1-27(38)11-28(39,12-27)25-32-8-13(9-33-25)15-6-18-22-16-7-19(23(22)34-36(18)10-17(15)29)35(2)24(37)14-4-3-5-20(21(14)16)40-26(30)31/h3-6,8-10,16,19,26,38-39H,7,11-12H2,1-2H3/t16-,19-,27?,28?/m1/s1/i2D3
InChIKeyULEQVGYMNLMGQM-WAPVVGJFSA-N
XLogP3.93
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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 (1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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 176651174) is (1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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 (1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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 (1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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 [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3cc(F)c(-c4cnc(C5(O)CC(C)(O)C5)nc4)cc3c12.
What is the InChIKey of (1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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 ULEQVGYMNLMGQM-WAPVVGJFSA-N. The full InChI is InChI=1S/C28H24F3N5O4/c1-27(38)11-28(39,12-27)25-32-8-13(9-33-25)15-6-18-22-16-7-19(23(22)34-36(18)10-17(15)29)35(2)24(37)14-4-3-5-20(21(14)16)40-26(30)31/h3-6,8-10,16,19,26,38-39H,7,11-12H2,1-2H3/t16-,19-,27?,28?/m1/s1/i2D3.
What are the key properties of (1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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?
(1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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 554.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-18-(difluoromethoxy)-5-[2-(1,3-dihydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-6-fluoro-12-(trideuteriomethyl)-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 176651174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).