(1R,11R)-16-(difluoromethoxy)-17-fluoro-18-(2-propan-2-ylpyrimidin-5-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

C25H20F3N5O2 — CID 172740567

IUPAC(1R,11R)-16-(difluoromethoxy)-17-fluoro-18-(2-propan-2-ylpyrimidin-5-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
SMILESCC(C)c1ncc(-c2c(F)c(OC(F)F)cc3c2[C@H]2C[C@@H](NC3=O)c3nc4ccccc4n32)cn1
InChIInChI=1S/C25H20F3N5O2/c1-11(2)22-29-9-12(10-30-22)19-20-13(7-18(21(19)26)35-25(27)28)24(34)32-15-8-17(20)33-16-6-4-3-5-14(16)31-23(15)33/h3-7,9-11,15,17,25H,8H2,1-2H3,(H,32,34)/t15-,17-/m1/s1
InChIKeyJARGABIMUIWABN-NVXWUHKLSA-N
MW479.46 g/mol
LogP5.13
Rot. Bonds4

About (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-(2-propan-2-ylpyrimidin-5-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-propan-2-ylpyrimidin-5-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 172740567) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-(2-propan-2-ylpyrimidin-5-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-propan-2-ylpyrimidin-5-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 CID172740567
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name(1R,11R)-16-(difluoromethoxy)-17-fluoro-18-(2-propan-2-ylpyrimidin-5-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
SMILESCC(C)c1ncc(-c2c(F)c(OC(F)F)cc3c2[C@H]2C[C@@H](NC3=O)c3nc4ccccc4n32)cn1
InChIInChI=1S/C25H20F3N5O2/c1-11(2)22-29-9-12(10-30-22)19-20-13(7-18(21(19)26)35-25(27)28)24(34)32-15-8-17(20)33-16-6-4-3-5-14(16)31-23(15)33/h3-7,9-11,15,17,25H,8H2,1-2H3,(H,32,34)/t15-,17-/m1/s1
InChIKeyJARGABIMUIWABN-NVXWUHKLSA-N
XLogP5.13
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-(2-propan-2-ylpyrimidin-5-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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Related Compounds

tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate
CID 172776667
(1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-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 172837686
(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
(1R,11R)-17-(difluoromethoxy)-18-(2-oxo-1H-pyrimidin-6-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one
CID 172706941
(1R,11R)-16-(difluoromethoxy)-17-ethyl-18-[2-(2-hydroxypropanoyl)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 172776671
(1R,11R)-17-chloro-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one
CID 172680116
(1R,11R)-17-(difluoromethoxy)-18-[6-(2-hydroxypropanoyl)-2-pyridinyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one
CID 172784130
(1R,11R)-18-(difluoromethoxy)-5-(2-oxo-1H-pyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 121256552
5-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 121256614
(1R,11R)-17-(difluoromethoxy)-18-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one
CID 172820919
(1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643536
(1R,11R)-18-(difluoromethoxy)-5-(4-dimethylphosphoryl-3,5-difluorophenyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643837

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-(2-propan-2-ylpyrimidin-5-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-propan-2-ylpyrimidin-5-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 172740567) is (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-(2-propan-2-ylpyrimidin-5-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-propan-2-ylpyrimidin-5-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-propan-2-ylpyrimidin-5-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 CC(C)c1ncc(-c2c(F)c(OC(F)F)cc3c2[C@H]2C[C@@H](NC3=O)c3nc4ccccc4n32)cn1.
What is the InChIKey of (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-(2-propan-2-ylpyrimidin-5-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 JARGABIMUIWABN-NVXWUHKLSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c1-11(2)22-29-9-12(10-30-22)19-20-13(7-18(21(19)26)35-25(27)28)24(34)32-15-8-17(20)33-16-6-4-3-5-14(16)31-23(15)33/h3-7,9-11,15,17,25H,8H2,1-2H3,(H,32,34)/t15-,17-/m1/s1.
What are the key properties of (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-(2-propan-2-ylpyrimidin-5-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-propan-2-ylpyrimidin-5-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 479.46 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-16-(difluoromethoxy)-17-fluoro-18-(2-propan-2-ylpyrimidin-5-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 172740567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).