3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine

C22H16F5N3 — CID 91554699

IUPAC3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
SMILESFc1c(F)c(F)c(Cn2cccc2C=C2CCCN=C2c2cccnc2)c(F)c1F
InChIInChI=1S/C22H16F5N3/c23-17-16(18(24)20(26)21(27)19(17)25)12-30-9-3-6-15(30)10-13-4-2-8-29-22(13)14-5-1-7-28-11-14/h1,3,5-7,9-11H,2,4,8,12H2
InChIKeySAOKISDRQPFQII-UHFFFAOYSA-N
MW417.38 g/mol
LogP5.29
Rot. Bonds4

About 3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine

3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine (PubChem CID 91554699) has the molecular formula C22H16F5N3 and a molecular weight of 417.38 g/mol. Its IUPAC name is 3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine.

Molecular Properties

Compound Name3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
PubChem CID91554699
Molecular FormulaC22H16F5N3
Molecular Weight417.38 g/mol
Exact Mass417.13
IUPAC Name3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
SMILESFc1c(F)c(F)c(Cn2cccc2C=C2CCCN=C2c2cccnc2)c(F)c1F
InChIInChI=1S/C22H16F5N3/c23-17-16(18(24)20(26)21(27)19(17)25)12-30-9-3-6-15(30)10-13-4-2-8-29-22(13)14-5-1-7-28-11-14/h1,3,5-7,9-11H,2,4,8,12H2
InChIKeySAOKISDRQPFQII-UHFFFAOYSA-N
XLogP5.29
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The IUPAC name of 3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine (CID 91554699) is 3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine.
What is the SMILES notation for 3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The canonical SMILES for 3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine is Fc1c(F)c(F)c(Cn2cccc2C=C2CCCN=C2c2cccnc2)c(F)c1F.
What is the InChIKey of 3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The InChIKey is SAOKISDRQPFQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N3/c23-17-16(18(24)20(26)21(27)19(17)25)12-30-9-3-6-15(30)10-13-4-2-8-29-22(13)14-5-1-7-28-11-14/h1,3,5-7,9-11H,2,4,8,12H2.
What are the key properties of 3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine has a molecular weight of 417.38 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine is sourced from PubChem (CID 91554699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).