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

C25H31Cl2FN6O2 — CID 11526678

IUPAC2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide
SMILESCC(Oc1cc(-c2cnn(C(C)(C)C(=O)NCCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H31Cl2FN6O2/c1-15(21-18(26)7-8-19(28)22(21)27)36-20-11-16(12-31-23(20)29)17-13-32-34(14-17)25(2,3)24(35)30-9-6-10-33(4)5/h7-8,11-15H,6,9-10H2,1-5H3,(H2,29,31)(H,30,35)
InChIKeyUDNBBSOOIWMLJV-UHFFFAOYSA-N
MW537.47 g/mol
LogP4.92
Rot. Bonds10

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

2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide (PubChem CID 11526678) has the molecular formula C25H31Cl2FN6O2 and a molecular weight of 537.47 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]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide
PubChem CID11526678
Molecular FormulaC25H31Cl2FN6O2
Molecular Weight537.47 g/mol
Exact Mass536.19
IUPAC Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide
SMILESCC(Oc1cc(-c2cnn(C(C)(C)C(=O)NCCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H31Cl2FN6O2/c1-15(21-18(26)7-8-19(28)22(21)27)36-20-11-16(12-31-23(20)29)17-13-32-34(14-17)25(2,3)24(35)30-9-6-10-33(4)5/h7-8,11-15H,6,9-10H2,1-5H3,(H2,29,31)(H,30,35)
InChIKeyUDNBBSOOIWMLJV-UHFFFAOYSA-N
XLogP4.92
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.47
LogP ≤ 54.92
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]-2-methylpropanamide?
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]-2-methylpropanamide (CID 11526678) is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide.
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]-2-methylpropanamide?
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]-2-methylpropanamide is CC(Oc1cc(-c2cnn(C(C)(C)C(=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]-2-methylpropanamide?
The InChIKey is UDNBBSOOIWMLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2FN6O2/c1-15(21-18(26)7-8-19(28)22(21)27)36-20-11-16(12-31-23(20)29)17-13-32-34(14-17)25(2,3)24(35)30-9-6-10-33(4)5/h7-8,11-15H,6,9-10H2,1-5H3,(H2,29,31)(H,30,35).
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]-2-methylpropanamide?
2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide has a molecular weight of 537.47 g/mol, XLogP of 4.92, 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]-2-methylpropanamide is sourced from PubChem (CID 11526678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).