4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C31H21F2N5O2 — CID 135158478

IUPAC4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC(C)c1cccc2c1c1ncc(Oc3cc(Oc4ccccn4)c(F)nc3F)cc1c1nc3ccccc3n21
InChIInChI=1S/C31H21F2N5O2/c1-17(2)19-8-7-11-23-27(19)28-20(31-36-21-9-3-4-10-22(21)38(23)31)14-18(16-35-28)39-24-15-25(30(33)37-29(24)32)40-26-12-5-6-13-34-26/h3-17H,1-2H3
InChIKeyNMULMFHAZUQHTO-UHFFFAOYSA-N
MW533.54 g/mol
LogP7.97
Rot. Bonds5

About 4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 135158478) has the molecular formula C31H21F2N5O2 and a molecular weight of 533.54 g/mol. Its IUPAC name is 4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID135158478
Molecular FormulaC31H21F2N5O2
Molecular Weight533.54 g/mol
Exact Mass533.17
IUPAC Name4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC(C)c1cccc2c1c1ncc(Oc3cc(Oc4ccccn4)c(F)nc3F)cc1c1nc3ccccc3n21
InChIInChI=1S/C31H21F2N5O2/c1-17(2)19-8-7-11-23-27(19)28-20(31-36-21-9-3-4-10-22(21)38(23)31)14-18(16-35-28)39-24-15-25(30(33)37-29(24)32)40-26-12-5-6-13-34-26/h3-17H,1-2H3
InChIKeyNMULMFHAZUQHTO-UHFFFAOYSA-N
XLogP7.97
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.54
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 135158478) is 4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is CC(C)c1cccc2c1c1ncc(Oc3cc(Oc4ccccn4)c(F)nc3F)cc1c1nc3ccccc3n21.
What is the InChIKey of 4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is NMULMFHAZUQHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F2N5O2/c1-17(2)19-8-7-11-23-27(19)28-20(31-36-21-9-3-4-10-22(21)38(23)31)14-18(16-35-28)39-24-15-25(30(33)37-29(24)32)40-26-12-5-6-13-34-26/h3-17H,1-2H3.
What are the key properties of 4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 533.54 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluoro-5-pyridin-2-yloxy-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 135158478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).