(1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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

C28H22F5N5O3 — CID 172864496

IUPAC(1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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
SMILESO=C1N[C@@H]2C[C@H](c3c1ccc(OC(F)F)c3-c1cccc(CN3CC(O)C3C(F)(F)F)n1)n1c2nc2ccccc21
InChIInChI=1S/C28H22F5N5O3/c29-27(30)41-21-9-8-14-22(19-10-17(36-26(14)40)25-35-15-5-1-2-7-18(15)38(19)25)23(21)16-6-3-4-13(34-16)11-37-12-20(39)24(37)28(31,32)33/h1-9,17,19-20,24,27,39H,10-12H2,(H,36,40)/t17-,19-,20?,24?/m1/s1
InChIKeyZUMYXXUGHRXDBR-ICLJUGHTSA-N
MW571.51 g/mol
LogP4.58
Rot. Bonds5

About (1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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

(1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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 (PubChem CID 172864496) has the molecular formula C28H22F5N5O3 and a molecular weight of 571.51 g/mol. Its IUPAC name is (1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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.

Molecular Properties

Compound Name(1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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
PubChem CID172864496
Molecular FormulaC28H22F5N5O3
Molecular Weight571.51 g/mol
Exact Mass571.16
IUPAC Name(1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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
SMILESO=C1N[C@@H]2C[C@H](c3c1ccc(OC(F)F)c3-c1cccc(CN3CC(O)C3C(F)(F)F)n1)n1c2nc2ccccc21
InChIInChI=1S/C28H22F5N5O3/c29-27(30)41-21-9-8-14-22(19-10-17(36-26(14)40)25-35-15-5-1-2-7-18(15)38(19)25)23(21)16-6-3-4-13(34-16)11-37-12-20(39)24(37)28(31,32)33/h1-9,17,19-20,24,27,39H,10-12H2,(H,36,40)/t17-,19-,20?,24?/m1/s1
InChIKeyZUMYXXUGHRXDBR-ICLJUGHTSA-N
XLogP4.58
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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 with MolForge

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Related Compounds

(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-[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)-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)-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,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-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-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 172838192
(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)-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
(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)-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
(1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]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 166711316
18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-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 121256542

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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?
The IUPAC name of (1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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 172864496) is (1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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.
What is the SMILES notation for (1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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?
The canonical SMILES for (1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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 is O=C1N[C@@H]2C[C@H](c3c1ccc(OC(F)F)c3-c1cccc(CN3CC(O)C3C(F)(F)F)n1)n1c2nc2ccccc21.
What is the InChIKey of (1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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?
The InChIKey is ZUMYXXUGHRXDBR-ICLJUGHTSA-N. The full InChI is InChI=1S/C28H22F5N5O3/c29-27(30)41-21-9-8-14-22(19-10-17(36-26(14)40)25-35-15-5-1-2-7-18(15)38(19)25)23(21)16-6-3-4-13(34-16)11-37-12-20(39)24(37)28(31,32)33/h1-9,17,19-20,24,27,39H,10-12H2,(H,36,40)/t17-,19-,20?,24?/m1/s1.
What are the key properties of (1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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?
(1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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 has a molecular weight of 571.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-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 is sourced from PubChem (CID 172864496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).