2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde

C23H18F2N8O — CID 87184080

IUPAC2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde
SMILESNc1ncc(C2=CCN(c3cc(C=O)ccn3)CC2)cc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C23H18F2N8O/c24-18-2-1-3-19(21(18)25)33-23(29-30-31-33)17-11-16(12-28-22(17)26)15-5-8-32(9-6-15)20-10-14(13-34)4-7-27-20/h1-5,7,10-13H,6,8-9H2,(H2,26,28)
InChIKeyRCJXCLNXHQDFGX-UHFFFAOYSA-N
MW460.45 g/mol
LogP3.09
Rot. Bonds5

About 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde

2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde (PubChem CID 87184080) has the molecular formula C23H18F2N8O and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde
PubChem CID87184080
Molecular FormulaC23H18F2N8O
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Name2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde
SMILESNc1ncc(C2=CCN(c3cc(C=O)ccn3)CC2)cc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C23H18F2N8O/c24-18-2-1-3-19(21(18)25)33-23(29-30-31-33)17-11-16(12-28-22(17)26)15-5-8-32(9-6-15)20-10-14(13-34)4-7-27-20/h1-5,7,10-13H,6,8-9H2,(H2,26,28)
InChIKeyRCJXCLNXHQDFGX-UHFFFAOYSA-N
XLogP3.09
TPSA115.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde?
The IUPAC name of 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde (CID 87184080) is 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde.
What is the SMILES notation for 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde?
The canonical SMILES for 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde is Nc1ncc(C2=CCN(c3cc(C=O)ccn3)CC2)cc1-c1nnnn1-c1cccc(F)c1F.
What is the InChIKey of 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde?
The InChIKey is RCJXCLNXHQDFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N8O/c24-18-2-1-3-19(21(18)25)33-23(29-30-31-33)17-11-16(12-28-22(17)26)15-5-8-32(9-6-15)20-10-14(13-34)4-7-27-20/h1-5,7,10-13H,6,8-9H2,(H2,26,28).
What are the key properties of 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde?
2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde has a molecular weight of 460.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbaldehyde is sourced from PubChem (CID 87184080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).