3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide

C20H14Cl3N5O — CID 127045826

IUPAC3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide
SMILESCc1cc(-c2n[nH]c3ccc(C(=O)NCc4c(Cl)cnc(Cl)c4Cl)cc23)ccn1
InChIInChI=1S/C20H14Cl3N5O/c1-10-6-11(4-5-24-10)18-13-7-12(2-3-16(13)27-28-18)20(29)26-8-14-15(21)9-25-19(23)17(14)22/h2-7,9H,8H2,1H3,(H,26,29)(H,27,28)
InChIKeyRPEZEVLVOQKGCV-UHFFFAOYSA-N
MW446.73 g/mol
LogP5.22
Rot. Bonds4

About 3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide

3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide (PubChem CID 127045826) has the molecular formula C20H14Cl3N5O and a molecular weight of 446.73 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide
PubChem CID127045826
Molecular FormulaC20H14Cl3N5O
Molecular Weight446.73 g/mol
Exact Mass445.03
IUPAC Name3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide
SMILESCc1cc(-c2n[nH]c3ccc(C(=O)NCc4c(Cl)cnc(Cl)c4Cl)cc23)ccn1
InChIInChI=1S/C20H14Cl3N5O/c1-10-6-11(4-5-24-10)18-13-7-12(2-3-16(13)27-28-18)20(29)26-8-14-15(21)9-25-19(23)17(14)22/h2-7,9H,8H2,1H3,(H,26,29)(H,27,28)
InChIKeyRPEZEVLVOQKGCV-UHFFFAOYSA-N
XLogP5.22
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.73
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide (CID 127045826) is 3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide is Cc1cc(-c2n[nH]c3ccc(C(=O)NCc4c(Cl)cnc(Cl)c4Cl)cc23)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide?
The InChIKey is RPEZEVLVOQKGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3N5O/c1-10-6-11(4-5-24-10)18-13-7-12(2-3-16(13)27-28-18)20(29)26-8-14-15(21)9-25-19(23)17(14)22/h2-7,9H,8H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide?
3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide has a molecular weight of 446.73 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-N-[(2,3,5-trichloro-4-pyridinyl)methyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 127045826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).