2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide

C23H27Cl2FN6O2 — CID 54579455

IUPAC2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCC(Oc1cc(-c2cnn(CC(=O)NCCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H27Cl2FN6O2/c1-14(21-17(24)5-6-18(26)22(21)25)34-19-9-15(10-29-23(19)27)16-11-30-32(12-16)13-20(33)28-7-4-8-31(2)3/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H2,27,29)(H,28,33)
InChIKeySVTVYRAZHFXLAP-UHFFFAOYSA-N
MW509.41 g/mol
LogP4.18
Rot. Bonds10

About 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide

2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 54579455) has the molecular formula C23H27Cl2FN6O2 and a molecular weight of 509.41 g/mol. Its IUPAC name is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

Compound Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide
PubChem CID54579455
Molecular FormulaC23H27Cl2FN6O2
Molecular Weight509.41 g/mol
Exact Mass508.16
IUPAC Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCC(Oc1cc(-c2cnn(CC(=O)NCCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H27Cl2FN6O2/c1-14(21-17(24)5-6-18(26)22(21)25)34-19-9-15(10-29-23(19)27)16-11-30-32(12-16)13-20(33)28-7-4-8-31(2)3/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H2,27,29)(H,28,33)
InChIKeySVTVYRAZHFXLAP-UHFFFAOYSA-N
XLogP4.18
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide?
The IUPAC name of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide (CID 54579455) is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide.
What is the SMILES notation for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide?
The canonical SMILES for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide is CC(Oc1cc(-c2cnn(CC(=O)NCCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide?
The InChIKey is SVTVYRAZHFXLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2FN6O2/c1-14(21-17(24)5-6-18(26)22(21)25)34-19-9-15(10-29-23(19)27)16-11-30-32(12-16)13-20(33)28-7-4-8-31(2)3/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H2,27,29)(H,28,33).
What are the key properties of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide?
2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 509.41 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 54579455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).