1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine

C44H42F2N14 — CID 68657525

IUPAC1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine
SMILESCN1CCN(c2ccc(N(c3ncc4ccc(-c5cccnc5F)n4n3)N(c3ccc(N4CCN(C)CC4)cc3)c3ncc4ccc(-c5cccnc5F)n4n3)cc2)CC1
InChIInChI=1S/C44H42F2N14/c1-53-21-25-55(26-22-53)31-7-11-33(12-8-31)59(43-49-29-35-15-17-39(57(35)51-43)37-5-3-19-47-41(37)45)60(34-13-9-32(10-14-34)56-27-23-54(2)24-28-56)44-50-30-36-16-18-40(58(36)52-44)38-6-4-20-48-42(38)46/h3-20,29-30H,21-28H2,1-2H3
InChIKeyZYOMSWXXGBCVEN-UHFFFAOYSA-N
MW804.91 g/mol
LogP6.57
Rot. Bonds9

About 1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine

1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine (PubChem CID 68657525) has the molecular formula C44H42F2N14 and a molecular weight of 804.91 g/mol. Its IUPAC name is 1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine.

Molecular Properties

Compound Name1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine
PubChem CID68657525
Molecular FormulaC44H42F2N14
Molecular Weight804.91 g/mol
Exact Mass804.37
IUPAC Name1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine
SMILESCN1CCN(c2ccc(N(c3ncc4ccc(-c5cccnc5F)n4n3)N(c3ccc(N4CCN(C)CC4)cc3)c3ncc4ccc(-c5cccnc5F)n4n3)cc2)CC1
InChIInChI=1S/C44H42F2N14/c1-53-21-25-55(26-22-53)31-7-11-33(12-8-31)59(43-49-29-35-15-17-39(57(35)51-43)37-5-3-19-47-41(37)45)60(34-13-9-32(10-14-34)56-27-23-54(2)24-28-56)44-50-30-36-16-18-40(58(36)52-44)38-6-4-20-48-42(38)46/h3-20,29-30H,21-28H2,1-2H3
InChIKeyZYOMSWXXGBCVEN-UHFFFAOYSA-N
XLogP6.57
TPSA105.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine?
The IUPAC name of 1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine (CID 68657525) is 1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine.
What is the SMILES notation for 1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine?
The canonical SMILES for 1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine is CN1CCN(c2ccc(N(c3ncc4ccc(-c5cccnc5F)n4n3)N(c3ccc(N4CCN(C)CC4)cc3)c3ncc4ccc(-c5cccnc5F)n4n3)cc2)CC1.
What is the InChIKey of 1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine?
The InChIKey is ZYOMSWXXGBCVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F2N14/c1-53-21-25-55(26-22-53)31-7-11-33(12-8-31)59(43-49-29-35-15-17-39(57(35)51-43)37-5-3-19-47-41(37)45)60(34-13-9-32(10-14-34)56-27-23-54(2)24-28-56)44-50-30-36-16-18-40(58(36)52-44)38-6-4-20-48-42(38)46/h3-20,29-30H,21-28H2,1-2H3.
What are the key properties of 1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine?
1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine has a molecular weight of 804.91 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine is sourced from PubChem (CID 68657525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).