2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide

C28H19ClN4O2 — CID 22978070

IUPAC2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1)c1ccnc(Cl)c1
InChIInChI=1S/C28H19ClN4O2/c29-26-17-21(13-14-30-26)28(35)31-22-8-4-7-19(15-22)27(34)20-10-11-23-24(32-33-25(23)16-20)12-9-18-5-2-1-3-6-18/h1-17H,(H,31,35)(H,32,33)/b12-9+
InChIKeyWEFBUPGPNQYOKD-FMIVXFBMSA-N
MW478.94 g/mol
LogP6.26
Rot. Bonds6

About 2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide

2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide (PubChem CID 22978070) has the molecular formula C28H19ClN4O2 and a molecular weight of 478.94 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide
PubChem CID22978070
Molecular FormulaC28H19ClN4O2
Molecular Weight478.94 g/mol
Exact Mass478.12
IUPAC Name2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1)c1ccnc(Cl)c1
InChIInChI=1S/C28H19ClN4O2/c29-26-17-21(13-14-30-26)28(35)31-22-8-4-7-19(15-22)27(34)20-10-11-23-24(32-33-25(23)16-20)12-9-18-5-2-1-3-6-18/h1-17H,(H,31,35)(H,32,33)/b12-9+
InChIKeyWEFBUPGPNQYOKD-FMIVXFBMSA-N
XLogP6.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 56.26
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 2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide (CID 22978070) is 2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide is O=C(Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?
The InChIKey is WEFBUPGPNQYOKD-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H19ClN4O2/c29-26-17-21(13-14-30-26)28(35)31-22-8-4-7-19(15-22)27(34)20-10-11-23-24(32-33-25(23)16-20)12-9-18-5-2-1-3-6-18/h1-17H,(H,31,35)(H,32,33)/b12-9+.
What are the key properties of 2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?
2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide has a molecular weight of 478.94 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 22978070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).