4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine

C28H31FN6O2 — CID 58266417

IUPAC4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine
SMILESCOc1cc(-c2cnc(F)c(-c3cc(-c4cnn(C)c4)ncc3N)c2)cc(OC)c1CN1CCCCC1
InChIInChI=1S/C28H31FN6O2/c1-34-16-20(14-33-34)25-12-21(24(30)15-31-25)22-9-19(13-32-28(22)29)18-10-26(36-2)23(27(11-18)37-3)17-35-7-5-4-6-8-35/h9-16H,4-8,17,30H2,1-3H3
InChIKeyVHHJNQPQEDUATM-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.94
Rot. Bonds7

About 4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine

4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine (PubChem CID 58266417) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine.

Molecular Properties

Compound Name4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine
PubChem CID58266417
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine
SMILESCOc1cc(-c2cnc(F)c(-c3cc(-c4cnn(C)c4)ncc3N)c2)cc(OC)c1CN1CCCCC1
InChIInChI=1S/C28H31FN6O2/c1-34-16-20(14-33-34)25-12-21(24(30)15-31-25)22-9-19(13-32-28(22)29)18-10-26(36-2)23(27(11-18)37-3)17-35-7-5-4-6-8-35/h9-16H,4-8,17,30H2,1-3H3
InChIKeyVHHJNQPQEDUATM-UHFFFAOYSA-N
XLogP4.94
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine?
The IUPAC name of 4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine (CID 58266417) is 4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine.
What is the SMILES notation for 4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine?
The canonical SMILES for 4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine is COc1cc(-c2cnc(F)c(-c3cc(-c4cnn(C)c4)ncc3N)c2)cc(OC)c1CN1CCCCC1.
What is the InChIKey of 4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine?
The InChIKey is VHHJNQPQEDUATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-34-16-20(14-33-34)25-12-21(24(30)15-31-25)22-9-19(13-32-28(22)29)18-10-26(36-2)23(27(11-18)37-3)17-35-7-5-4-6-8-35/h9-16H,4-8,17,30H2,1-3H3.
What are the key properties of 4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine?
4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine has a molecular weight of 502.59 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]-2-fluoro-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridin-3-amine is sourced from PubChem (CID 58266417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).