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

C24H29Cl2FN6O2 — CID 11656580

IUPAC2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-methylpropanamide
SMILESCC(Oc1cc(-c2cnn(C(C)(C)C(=O)NCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H29Cl2FN6O2/c1-14(20-17(25)6-7-18(27)21(20)26)35-19-10-15(11-30-22(19)28)16-12-31-33(13-16)24(2,3)23(34)29-8-9-32(4)5/h6-7,10-14H,8-9H2,1-5H3,(H2,28,30)(H,29,34)
InChIKeyNJNFJKUWAWYKBY-UHFFFAOYSA-N
MW523.44 g/mol
LogP4.53
Rot. Bonds9

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

2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-methylpropanamide (PubChem CID 11656580) has the molecular formula C24H29Cl2FN6O2 and a molecular weight of 523.44 g/mol. Its IUPAC name is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-methylpropanamide
PubChem CID11656580
Molecular FormulaC24H29Cl2FN6O2
Molecular Weight523.44 g/mol
Exact Mass522.17
IUPAC Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-methylpropanamide
SMILESCC(Oc1cc(-c2cnn(C(C)(C)C(=O)NCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H29Cl2FN6O2/c1-14(20-17(25)6-7-18(27)21(20)26)35-19-10-15(11-30-22(19)28)16-12-31-33(13-16)24(2,3)23(34)29-8-9-32(4)5/h6-7,10-14H,8-9H2,1-5H3,(H2,28,30)(H,29,34)
InChIKeyNJNFJKUWAWYKBY-UHFFFAOYSA-N
XLogP4.53
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.44
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[2-(dimethylamino)ethyl]-2-methylpropanamide?
The IUPAC name of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-methylpropanamide (CID 11656580) is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-2-methylpropanamide?
The canonical SMILES for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-methylpropanamide is CC(Oc1cc(-c2cnn(C(C)(C)C(=O)NCCN(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-[2-(dimethylamino)ethyl]-2-methylpropanamide?
The InChIKey is NJNFJKUWAWYKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2FN6O2/c1-14(20-17(25)6-7-18(27)21(20)26)35-19-10-15(11-30-22(19)28)16-12-31-33(13-16)24(2,3)23(34)29-8-9-32(4)5/h6-7,10-14H,8-9H2,1-5H3,(H2,28,30)(H,29,34).
What are the key properties of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-methylpropanamide?
2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-methylpropanamide has a molecular weight of 523.44 g/mol, XLogP of 4.53, 9 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-[2-(dimethylamino)ethyl]-2-methylpropanamide is sourced from PubChem (CID 11656580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).