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

C25H18F4N6O2 — CID 121256614

IUPAC5-[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
SMILESO=C1NC2CC(c3c(OC(F)F)cccc31)n1c2nc2ccc(-c3cnc(N4CC(F)(F)C4)nc3)cc21
InChIInChI=1S/C25H18F4N6O2/c26-23(27)37-19-3-1-2-14-20(19)18-7-16(33-22(14)36)21-32-15-5-4-12(6-17(15)35(18)21)13-8-30-24(31-9-13)34-10-25(28,29)11-34/h1-6,8-9,16,18,23H,7,10-11H2,(H,33,36)
InChIKeySZBXGOYQOJDDFJ-UHFFFAOYSA-N
MW510.45 g/mol
LogP4.33
Rot. Bonds4

About 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

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 (PubChem CID 121256614) has the molecular formula C25H18F4N6O2 and a molecular weight of 510.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID121256614
Molecular FormulaC25H18F4N6O2
Molecular Weight510.45 g/mol
Exact Mass510.14
IUPAC Name5-[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
SMILESO=C1NC2CC(c3c(OC(F)F)cccc31)n1c2nc2ccc(-c3cnc(N4CC(F)(F)C4)nc3)cc21
InChIInChI=1S/C25H18F4N6O2/c26-23(27)37-19-3-1-2-14-20(19)18-7-16(33-22(14)36)21-32-15-5-4-12(6-17(15)35(18)21)13-8-30-24(31-9-13)34-10-25(28,29)11-34/h1-6,8-9,16,18,23H,7,10-11H2,(H,33,36)
InChIKeySZBXGOYQOJDDFJ-UHFFFAOYSA-N
XLogP4.33
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC2CC(c3c(OC(F)F)cccc31)n1c2nc2ccc(-c3cnc(N4CC(F)(F)C4)nc3)cc21.
What is the InChIKey of 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?
The InChIKey is SZBXGOYQOJDDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O2/c26-23(27)37-19-3-1-2-14-20(19)18-7-16(33-22(14)36)21-32-15-5-4-12(6-17(15)35(18)21)13-8-30-24(31-9-13)34-10-25(28,29)11-34/h1-6,8-9,16,18,23H,7,10-11H2,(H,33,36).
What are the key properties of 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?
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 has a molecular weight of 510.45 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121256614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).