2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile

C34H12F4N8 — CID 139501368

IUPAC2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3cc(F)nc(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)nc(F)c2)cc1C3C(C#N)C#N
InChIInChI=1S/C34H12F4N8/c35-25-7-17(8-26(36)43-25)15-1-3-21-23(5-15)29(19(11-39)12-40)33-31(21)45-34-30(20(13-41)14-42)24-6-16(2-4-22(24)32(34)46-33)18-9-27(37)44-28(38)10-18/h1-10,19,29H
InChIKeyVKDYMGYNHHOBME-UHFFFAOYSA-N
MW608.52 g/mol
LogP6.76
Rot. Bonds3

About 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile

2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile (PubChem CID 139501368) has the molecular formula C34H12F4N8 and a molecular weight of 608.52 g/mol. Its IUPAC name is 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile.

Molecular Properties

Compound Name2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile
PubChem CID139501368
Molecular FormulaC34H12F4N8
Molecular Weight608.52 g/mol
Exact Mass608.11
IUPAC Name2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3cc(F)nc(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)nc(F)c2)cc1C3C(C#N)C#N
InChIInChI=1S/C34H12F4N8/c35-25-7-17(8-26(36)43-25)15-1-3-21-23(5-15)29(19(11-39)12-40)33-31(21)45-34-30(20(13-41)14-42)24-6-16(2-4-22(24)32(34)46-33)18-9-27(37)44-28(38)10-18/h1-10,19,29H
InChIKeyVKDYMGYNHHOBME-UHFFFAOYSA-N
XLogP6.76
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.52
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile with MolForge

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Related Compounds

CID 58012956
CID 58012956
CID 58012958
CID 58012958
CID 58012960
CID 58012960
CID 58012961
CID 58012961
CID 58012962
CID 58012962
CID 58012963
CID 58012963
CID 58012964
CID 58012964
CID 58012968
CID 58012968
CID 58012971
CID 58012971
CID 58012973
CID 58012973
CID 58012976
CID 58012976
CID 58012977
CID 58012977

Frequently Asked Questions

What is the IUPAC name of 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile?
The IUPAC name of 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile (CID 139501368) is 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile.
What is the SMILES notation for 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile?
The canonical SMILES for 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile is N#CC(C#N)=C1c2cc(-c3cc(F)nc(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)nc(F)c2)cc1C3C(C#N)C#N.
What is the InChIKey of 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile?
The InChIKey is VKDYMGYNHHOBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H12F4N8/c35-25-7-17(8-26(36)43-25)15-1-3-21-23(5-15)29(19(11-39)12-40)33-31(21)45-34-30(20(13-41)14-42)24-6-16(2-4-22(24)32(34)46-33)18-9-27(37)44-28(38)10-18/h1-10,19,29H.
What are the key properties of 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile?
2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile has a molecular weight of 608.52 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[20-(dicyanomethylidene)-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-yl]propanedinitrile is sourced from PubChem (CID 139501368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).