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

C28H20ClN5O3 — CID 22978067

IUPAC2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)cc(Cl)n1
InChIInChI=1S/C28H20ClN5O3/c1-37-26-16-19(15-25(29)32-26)28(36)31-21-7-4-5-17(13-21)27(35)18-8-10-22-23(33-34-24(22)14-18)11-9-20-6-2-3-12-30-20/h2-16H,1H3,(H,31,36)(H,33,34)/b11-9+
InChIKeyMMPJCSJYRCWDPX-PKNBQFBNSA-N
MW509.95 g/mol
LogP5.67
Rot. Bonds7

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

2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide (PubChem CID 22978067) has the molecular formula C28H20ClN5O3 and a molecular weight of 509.95 g/mol. Its IUPAC name is 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide
PubChem CID22978067
Molecular FormulaC28H20ClN5O3
Molecular Weight509.95 g/mol
Exact Mass509.13
IUPAC Name2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)cc(Cl)n1
InChIInChI=1S/C28H20ClN5O3/c1-37-26-16-19(15-25(29)32-26)28(36)31-21-7-4-5-17(13-21)27(35)18-8-10-22-23(33-34-24(22)14-18)11-9-20-6-2-3-12-30-20/h2-16H,1H3,(H,31,36)(H,33,34)/b11-9+
InChIKeyMMPJCSJYRCWDPX-PKNBQFBNSA-N
XLogP5.67
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.95
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide (CID 22978067) is 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide is COc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?
The InChIKey is MMPJCSJYRCWDPX-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H20ClN5O3/c1-37-26-16-19(15-25(29)32-26)28(36)31-21-7-4-5-17(13-21)27(35)18-8-10-22-23(33-34-24(22)14-18)11-9-20-6-2-3-12-30-20/h2-16H,1H3,(H,31,36)(H,33,34)/b11-9+.
What are the key properties of 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide?
2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide has a molecular weight of 509.95 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 22978067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).