1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine

C43H37F3N12 — CID 68719529

IUPAC1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine
SMILESFC(F)(F)c1cccc(-c2cc(N(CCCn3ccnc3)N(CCCn3ccnc3)c3cc(-c4ccccc4)nc(-c4ccccn4)n3)nc(-c3ccccn3)n2)c1
InChIInChI=1S/C43H37F3N12/c44-43(45,46)34-14-8-13-33(27-34)38-29-40(54-42(52-38)36-16-5-7-18-50-36)58(24-10-22-56-26-20-48-31-56)57(23-9-21-55-25-19-47-30-55)39-28-37(32-11-2-1-3-12-32)51-41(53-39)35-15-4-6-17-49-35/h1-8,11-20,25-31H,9-10,21-24H2
InChIKeyPNCNOTRSUWNNPE-UHFFFAOYSA-N
MW778.85 g/mol
LogP8.55
Rot. Bonds15

About 1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine

1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine (PubChem CID 68719529) has the molecular formula C43H37F3N12 and a molecular weight of 778.85 g/mol. Its IUPAC name is 1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine.

Molecular Properties

Compound Name1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine
PubChem CID68719529
Molecular FormulaC43H37F3N12
Molecular Weight778.85 g/mol
Exact Mass778.32
IUPAC Name1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine
SMILESFC(F)(F)c1cccc(-c2cc(N(CCCn3ccnc3)N(CCCn3ccnc3)c3cc(-c4ccccc4)nc(-c4ccccn4)n3)nc(-c3ccccn3)n2)c1
InChIInChI=1S/C43H37F3N12/c44-43(45,46)34-14-8-13-33(27-34)38-29-40(54-42(52-38)36-16-5-7-18-50-36)58(24-10-22-56-26-20-48-31-56)57(23-9-21-55-25-19-47-30-55)39-28-37(32-11-2-1-3-12-32)51-41(53-39)35-15-4-6-17-49-35/h1-8,11-20,25-31H,9-10,21-24H2
InChIKeyPNCNOTRSUWNNPE-UHFFFAOYSA-N
XLogP8.55
TPSA119.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.85
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine?
The IUPAC name of 1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine (CID 68719529) is 1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine.
What is the SMILES notation for 1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine?
The canonical SMILES for 1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine is FC(F)(F)c1cccc(-c2cc(N(CCCn3ccnc3)N(CCCn3ccnc3)c3cc(-c4ccccc4)nc(-c4ccccn4)n3)nc(-c3ccccn3)n2)c1.
What is the InChIKey of 1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine?
The InChIKey is PNCNOTRSUWNNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37F3N12/c44-43(45,46)34-14-8-13-33(27-34)38-29-40(54-42(52-38)36-16-5-7-18-50-36)58(24-10-22-56-26-20-48-31-56)57(23-9-21-55-25-19-47-30-55)39-28-37(32-11-2-1-3-12-32)51-41(53-39)35-15-4-6-17-49-35/h1-8,11-20,25-31H,9-10,21-24H2.
What are the key properties of 1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine?
1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine has a molecular weight of 778.85 g/mol, XLogP of 8.55, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine is sourced from PubChem (CID 68719529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).