2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide

C22H23Cl2FN6O — CID 66550111

IUPAC2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCC(NC(=O)c1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H23Cl2FN6O/c1-12(19-17(23)2-3-18(25)20(19)24)30-22(32)16-8-13(9-28-21(16)26)14-10-29-31(11-14)15-4-6-27-7-5-15/h2-3,8-12,15,27H,4-7H2,1H3,(H2,26,28)(H,30,32)
InChIKeyUAAGAPAGCIEIPW-UHFFFAOYSA-N
MW477.37 g/mol
LogP4.39
Rot. Bonds5

About 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 66550111) has the molecular formula C22H23Cl2FN6O and a molecular weight of 477.37 g/mol. Its IUPAC name is 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID66550111
Molecular FormulaC22H23Cl2FN6O
Molecular Weight477.37 g/mol
Exact Mass476.13
IUPAC Name2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCC(NC(=O)c1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H23Cl2FN6O/c1-12(19-17(23)2-3-18(25)20(19)24)30-22(32)16-8-13(9-28-21(16)26)14-10-29-31(11-14)15-4-6-27-7-5-15/h2-3,8-12,15,27H,4-7H2,1H3,(H2,26,28)(H,30,32)
InChIKeyUAAGAPAGCIEIPW-UHFFFAOYSA-N
XLogP4.39
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide (CID 66550111) is 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide is CC(NC(=O)c1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is UAAGAPAGCIEIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN6O/c1-12(19-17(23)2-3-18(25)20(19)24)30-22(32)16-8-13(9-28-21(16)26)14-10-29-31(11-14)15-4-6-27-7-5-15/h2-3,8-12,15,27H,4-7H2,1H3,(H2,26,28)(H,30,32).
What are the key properties of 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 477.37 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 66550111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).