20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene

C34H15F4N5O — CID 140825448

IUPAC20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
SMILES[C-]#[N+]c1c(F)ccc(-c2cc(-c3ccc(F)nc3F)cc(-c3nc4ccccc4c4nc5oc6ccccc6n5c34)c2)c1F
InChIInChI=1S/C34H15F4N5O/c1-39-31-23(35)12-10-20(28(31)37)17-14-18(21-11-13-27(36)41-33(21)38)16-19(15-17)29-32-30(22-6-2-3-7-24(22)40-29)42-34-43(32)25-8-4-5-9-26(25)44-34/h2-16H
InChIKeyQJVTXRKJAGJSJQ-UHFFFAOYSA-N
MW585.52 g/mol
LogP9.29
Rot. Bonds3

About 20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene

20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene (PubChem CID 140825448) has the molecular formula C34H15F4N5O and a molecular weight of 585.52 g/mol. Its IUPAC name is 20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene.

Molecular Properties

Compound Name20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
PubChem CID140825448
Molecular FormulaC34H15F4N5O
Molecular Weight585.52 g/mol
Exact Mass585.12
IUPAC Name20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
SMILES[C-]#[N+]c1c(F)ccc(-c2cc(-c3ccc(F)nc3F)cc(-c3nc4ccccc4c4nc5oc6ccccc6n5c34)c2)c1F
InChIInChI=1S/C34H15F4N5O/c1-39-31-23(35)12-10-20(28(31)37)17-14-18(21-11-13-27(36)41-33(21)38)16-19(15-17)29-32-30(22-6-2-3-7-24(22)40-29)42-34-43(32)25-8-4-5-9-26(25)44-34/h2-16H
InChIKeyQJVTXRKJAGJSJQ-UHFFFAOYSA-N
XLogP9.29
TPSA60.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.52
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?
The IUPAC name of 20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene (CID 140825448) is 20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene.
What is the SMILES notation for 20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?
The canonical SMILES for 20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene is [C-]#[N+]c1c(F)ccc(-c2cc(-c3ccc(F)nc3F)cc(-c3nc4ccccc4c4nc5oc6ccccc6n5c34)c2)c1F.
What is the InChIKey of 20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?
The InChIKey is QJVTXRKJAGJSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H15F4N5O/c1-39-31-23(35)12-10-20(28(31)37)17-14-18(21-11-13-27(36)41-33(21)38)16-19(15-17)29-32-30(22-6-2-3-7-24(22)40-29)42-34-43(32)25-8-4-5-9-26(25)44-34/h2-16H.
What are the key properties of 20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene?
20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene has a molecular weight of 585.52 g/mol, XLogP of 9.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[3-(2,4-difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene is sourced from PubChem (CID 140825448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).