2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide

C28H20ClN5O2 — CID 91541232

IUPAC2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(C=Cc5ccccn5)n[nH]c4c3)c2)cc(Cl)n1
InChIInChI=1S/C28H20ClN5O2/c1-17-13-20(16-26(29)31-17)28(36)32-22-7-4-5-18(14-22)27(35)19-8-10-23-24(33-34-25(23)15-19)11-9-21-6-2-3-12-30-21/h2-16H,1H3,(H,32,36)(H,33,34)
InChIKeyFANKZYQPLIHFFN-UHFFFAOYSA-N
MW493.95 g/mol
LogP5.97
Rot. Bonds6

About 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide

2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide (PubChem CID 91541232) has the molecular formula C28H20ClN5O2 and a molecular weight of 493.95 g/mol. Its IUPAC name is 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide
PubChem CID91541232
Molecular FormulaC28H20ClN5O2
Molecular Weight493.95 g/mol
Exact Mass493.13
IUPAC Name2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(C=Cc5ccccn5)n[nH]c4c3)c2)cc(Cl)n1
InChIInChI=1S/C28H20ClN5O2/c1-17-13-20(16-26(29)31-17)28(36)32-22-7-4-5-18(14-22)27(35)19-8-10-23-24(33-34-25(23)15-19)11-9-21-6-2-3-12-30-21/h2-16H,1H3,(H,32,36)(H,33,34)
InChIKeyFANKZYQPLIHFFN-UHFFFAOYSA-N
XLogP5.97
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide (CID 91541232) is 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide is Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(C=Cc5ccccn5)n[nH]c4c3)c2)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?
The InChIKey is FANKZYQPLIHFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN5O2/c1-17-13-20(16-26(29)31-17)28(36)32-22-7-4-5-18(14-22)27(35)19-8-10-23-24(33-34-25(23)15-19)11-9-21-6-2-3-12-30-21/h2-16H,1H3,(H,32,36)(H,33,34).
What are the key properties of 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?
2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide has a molecular weight of 493.95 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-N-[3-[3-(2-pyridin-2-ylethenyl)-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 91541232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).