[3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone

C18H15Cl2FN4O — CID 129152741

IUPAC[3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone
SMILESCC1C(N)=C(Nc2ccccn2)C=CN1C(=O)c1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C18H15Cl2FN4O/c1-10-17(22)13(24-14-4-2-3-8-23-14)7-9-25(10)18(26)11-5-6-12(21)16(20)15(11)19/h2-10H,22H2,1H3,(H,23,24)
InChIKeyFHBNZEIFHRDBNL-UHFFFAOYSA-N
MW393.25 g/mol
LogP4.17
Rot. Bonds3

About [3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone

[3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone (PubChem CID 129152741) has the molecular formula C18H15Cl2FN4O and a molecular weight of 393.25 g/mol. Its IUPAC name is [3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone
PubChem CID129152741
Molecular FormulaC18H15Cl2FN4O
Molecular Weight393.25 g/mol
Exact Mass392.06
IUPAC Name[3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone
SMILESCC1C(N)=C(Nc2ccccn2)C=CN1C(=O)c1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C18H15Cl2FN4O/c1-10-17(22)13(24-14-4-2-3-8-23-14)7-9-25(10)18(26)11-5-6-12(21)16(20)15(11)19/h2-10H,22H2,1H3,(H,23,24)
InChIKeyFHBNZEIFHRDBNL-UHFFFAOYSA-N
XLogP4.17
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone?
The IUPAC name of [3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone (CID 129152741) is [3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone?
The canonical SMILES for [3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone is CC1C(N)=C(Nc2ccccn2)C=CN1C(=O)c1ccc(F)c(Cl)c1Cl.
What is the InChIKey of [3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone?
The InChIKey is FHBNZEIFHRDBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O/c1-10-17(22)13(24-14-4-2-3-8-23-14)7-9-25(10)18(26)11-5-6-12(21)16(20)15(11)19/h2-10H,22H2,1H3,(H,23,24).
What are the key properties of [3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone?
[3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone has a molecular weight of 393.25 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-methyl-4-(pyridin-2-ylamino)-2H-pyridin-1-yl]-(2,3-dichloro-4-fluorophenyl)methanone is sourced from PubChem (CID 129152741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).