N-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

C20H13Cl2FN4O — CID 127047018

IUPACN-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)c(F)c1Cl)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIInChI=1S/C20H13Cl2FN4O/c21-15-3-1-13(17(22)18(15)23)10-25-20(28)12-2-4-16-14(9-12)19(27-26-16)11-5-7-24-8-6-11/h1-9H,10H2,(H,25,28)(H,26,27)
InChIKeyXCHPMRIRNSGKEK-UHFFFAOYSA-N
MW415.26 g/mol
LogP5.00
Rot. Bonds4

About N-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

N-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (PubChem CID 127047018) has the molecular formula C20H13Cl2FN4O and a molecular weight of 415.26 g/mol. Its IUPAC name is N-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
PubChem CID127047018
Molecular FormulaC20H13Cl2FN4O
Molecular Weight415.26 g/mol
Exact Mass414.05
IUPAC NameN-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)c(F)c1Cl)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIInChI=1S/C20H13Cl2FN4O/c21-15-3-1-13(17(22)18(15)23)10-25-20(28)12-2-4-16-14(9-12)19(27-26-16)11-5-7-24-8-6-11/h1-9H,10H2,(H,25,28)(H,26,27)
InChIKeyXCHPMRIRNSGKEK-UHFFFAOYSA-N
XLogP5.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.26
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The IUPAC name of N-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (CID 127047018) is N-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is O=C(NCc1ccc(Cl)c(F)c1Cl)c1ccc2[nH]nc(-c3ccncc3)c2c1.
What is the InChIKey of N-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The InChIKey is XCHPMRIRNSGKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN4O/c21-15-3-1-13(17(22)18(15)23)10-25-20(28)12-2-4-16-14(9-12)19(27-26-16)11-5-7-24-8-6-11/h1-9H,10H2,(H,25,28)(H,26,27).
What are the key properties of N-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
N-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide has a molecular weight of 415.26 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichloro-3-fluorophenyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is sourced from PubChem (CID 127047018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).