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

C26H33Cl2FN6O2 — CID 58659170

IUPAC2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide
SMILESCc1nn(C(C)(C)C(=O)NCCCN(C)C)cc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C26H33Cl2FN6O2/c1-15-18(14-35(33-15)26(3,4)25(36)31-10-7-11-34(5)6)17-12-21(24(30)32-13-17)37-16(2)22-19(27)8-9-20(29)23(22)28/h8-9,12-14,16H,7,10-11H2,1-6H3,(H2,30,32)(H,31,36)
InChIKeyYABCZZOVZOLVLI-UHFFFAOYSA-N
MW551.49 g/mol
LogP5.22
Rot. Bonds10

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

2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide (PubChem CID 58659170) has the molecular formula C26H33Cl2FN6O2 and a molecular weight of 551.49 g/mol. Its IUPAC name is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-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]-3-methylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide
PubChem CID58659170
Molecular FormulaC26H33Cl2FN6O2
Molecular Weight551.49 g/mol
Exact Mass550.20
IUPAC Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide
SMILESCc1nn(C(C)(C)C(=O)NCCCN(C)C)cc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C26H33Cl2FN6O2/c1-15-18(14-35(33-15)26(3,4)25(36)31-10-7-11-34(5)6)17-12-21(24(30)32-13-17)37-16(2)22-19(27)8-9-20(29)23(22)28/h8-9,12-14,16H,7,10-11H2,1-6H3,(H2,30,32)(H,31,36)
InChIKeyYABCZZOVZOLVLI-UHFFFAOYSA-N
XLogP5.22
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 55.22
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]-3-methylpyrazol-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]-3-methylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide (CID 58659170) is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-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]-3-methylpyrazol-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]-3-methylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide is Cc1nn(C(C)(C)C(=O)NCCCN(C)C)cc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1.
What is the InChIKey of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide?
The InChIKey is YABCZZOVZOLVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2FN6O2/c1-15-18(14-35(33-15)26(3,4)25(36)31-10-7-11-34(5)6)17-12-21(24(30)32-13-17)37-16(2)22-19(27)8-9-20(29)23(22)28/h8-9,12-14,16H,7,10-11H2,1-6H3,(H2,30,32)(H,31,36).
What are the key properties of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide?
2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide has a molecular weight of 551.49 g/mol, XLogP of 5.22, 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]-3-methylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]-2-methylpropanamide is sourced from PubChem (CID 58659170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).