4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile

C24H29FN6O — CID 123701190

About 4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile

4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile (PubChem CID 123701190) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile
• PubChem CID: 123701190
• Molecular Formula: C24H29FN6O
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.24
• IUPAC Name: 4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile
• SMILES: CCc1nn(C)c(C#N)c1-c1cnc(N)c(OC(C)c2cc(F)ccc2CCCNC)c1
• InChI: InChI=1S/C24H29FN6O/c1-5-20-23(21(13-26)31(4)30-20)17-11-22(24(27)29-14-17)32-15(2)19-12-18(25)9-8-16(19)7-6-10-28-3/h8-9,11-12,14-15,28H,5-7,10H2,1-4H3,(H2,27,29)
• InChIKey: STDMKPNMOAXVFG-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 101.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile?

The IUPAC name of 4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile (CID 123701190) is 4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile.

What is the SMILES notation for 4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile?

The canonical SMILES for 4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile is CCc1nn(C)c(C#N)c1-c1cnc(N)c(OC(C)c2cc(F)ccc2CCCNC)c1.

What is the InChIKey of 4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile?

The InChIKey is STDMKPNMOAXVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-5-20-23(21(13-26)31(4)30-20)17-11-22(24(27)29-14-17)32-15(2)19-12-18(25)9-8-16(19)7-6-10-28-3/h8-9,11-12,14-15,28H,5-7,10H2,1-4H3,(H2,27,29).

What are the key properties of 4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile?

4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile has a molecular weight of 436.54 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 123701190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).