(1R,11R)-16-(difluoromethoxy)-17-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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

C27H20F6N6O3 — CID 172716233

IUPAC(1R,11R)-16-(difluoromethoxy)-17-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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
SMILESO=C1N[C@@H]2C[C@H](c3c1cc(OC(F)F)c(F)c3-c1ccnc(CN3CC(O)C3C(F)(F)F)n1)n1c2nc2ccccc21
InChIInChI=1S/C27H20F6N6O3/c28-22-18(42-26(29)30)7-11-20(16-8-14(37-25(11)41)24-36-12-3-1-2-4-15(12)39(16)24)21(22)13-5-6-34-19(35-13)10-38-9-17(40)23(38)27(31,32)33/h1-7,14,16-17,23,26,40H,8-10H2,(H,37,41)/t14-,16-,17?,23?/m1/s1
InChIKeyFWZFVLYBOVMJQV-GEYCKTJYSA-N
MW590.48 g/mol
LogP4.12
Rot. Bonds5

About (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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 172716233) has the molecular formula C27H20F6N6O3 and a molecular weight of 590.48 g/mol. Its IUPAC name is (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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 CID172716233
Molecular FormulaC27H20F6N6O3
Molecular Weight590.48 g/mol
Exact Mass590.15
IUPAC Name(1R,11R)-16-(difluoromethoxy)-17-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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
SMILESO=C1N[C@@H]2C[C@H](c3c1cc(OC(F)F)c(F)c3-c1ccnc(CN3CC(O)C3C(F)(F)F)n1)n1c2nc2ccccc21
InChIInChI=1S/C27H20F6N6O3/c28-22-18(42-26(29)30)7-11-20(16-8-14(37-25(11)41)24-36-12-3-1-2-4-15(12)39(16)24)21(22)13-5-6-34-19(35-13)10-38-9-17(40)23(38)27(31,32)33/h1-7,14,16-17,23,26,40H,8-10H2,(H,37,41)/t14-,16-,17?,23?/m1/s1
InChIKeyFWZFVLYBOVMJQV-GEYCKTJYSA-N
XLogP4.12
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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 172716233) is (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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 O=C1N[C@@H]2C[C@H](c3c1cc(OC(F)F)c(F)c3-c1ccnc(CN3CC(O)C3C(F)(F)F)n1)n1c2nc2ccccc21.
What is the InChIKey of (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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 FWZFVLYBOVMJQV-GEYCKTJYSA-N. The full InChI is InChI=1S/C27H20F6N6O3/c28-22-18(42-26(29)30)7-11-20(16-8-14(37-25(11)41)24-36-12-3-1-2-4-15(12)39(16)24)21(22)13-5-6-34-19(35-13)10-38-9-17(40)23(38)27(31,32)33/h1-7,14,16-17,23,26,40H,8-10H2,(H,37,41)/t14-,16-,17?,23?/m1/s1.
What are the key properties of (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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 590.48 g/mol, XLogP of 4.12, 5 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-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]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 172716233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).