3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine

C25H14F7N5 — CID 54759770

IUPAC3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine
SMILESFc1ccccc1-c1cc2ncn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1
InChIInChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)21-10-22-23(34-21)12-37(13-33-22)11-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)9-18(16)25(30,31)32/h1-10,12-13H,11H2
InChIKeyQQWZZGDYHHWNCG-UHFFFAOYSA-N
MW517.41 g/mol
LogP6.73
Rot. Bonds4

About 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine

3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine (PubChem CID 54759770) has the molecular formula C25H14F7N5 and a molecular weight of 517.41 g/mol. Its IUPAC name is 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine
PubChem CID54759770
Molecular FormulaC25H14F7N5
Molecular Weight517.41 g/mol
Exact Mass517.11
IUPAC Name3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine
SMILESFc1ccccc1-c1cc2ncn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1
InChIInChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)21-10-22-23(34-21)12-37(13-33-22)11-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)9-18(16)25(30,31)32/h1-10,12-13H,11H2
InChIKeyQQWZZGDYHHWNCG-UHFFFAOYSA-N
XLogP6.73
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine (CID 54759770) is 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine is Fc1ccccc1-c1cc2ncn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1.
What is the InChIKey of 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine?
The InChIKey is QQWZZGDYHHWNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)21-10-22-23(34-21)12-37(13-33-22)11-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)9-18(16)25(30,31)32/h1-10,12-13H,11H2.
What are the key properties of 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine?
3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine has a molecular weight of 517.41 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 54759770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).