N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide

C27H22N6O2 — CID 42606198

IUPACN-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide
SMILESCOc1ccc(C(NC(=O)c2ccc3c(C#Cc4cncn4C)[nH]nc3c2)c2ccncc2)cc1
InChIInChI=1S/C27H22N6O2/c1-33-17-29-16-21(33)6-10-24-23-9-5-20(15-25(23)32-31-24)27(34)30-26(19-11-13-28-14-12-19)18-3-7-22(35-2)8-4-18/h3-5,7-9,11-17,26H,1-2H3,(H,30,34)(H,31,32)
InChIKeyRTSXCBDWEIIKFQ-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.62
Rot. Bonds5

About N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide

N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide (PubChem CID 42606198) has the molecular formula C27H22N6O2 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide
PubChem CID42606198
Molecular FormulaC27H22N6O2
Molecular Weight462.51 g/mol
Exact Mass462.18
IUPAC NameN-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide
SMILESCOc1ccc(C(NC(=O)c2ccc3c(C#Cc4cncn4C)[nH]nc3c2)c2ccncc2)cc1
InChIInChI=1S/C27H22N6O2/c1-33-17-29-16-21(33)6-10-24-23-9-5-20(15-25(23)32-31-24)27(34)30-26(19-11-13-28-14-12-19)18-3-7-22(35-2)8-4-18/h3-5,7-9,11-17,26H,1-2H3,(H,30,34)(H,31,32)
InChIKeyRTSXCBDWEIIKFQ-UHFFFAOYSA-N
XLogP3.62
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide (CID 42606198) is N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide is COc1ccc(C(NC(=O)c2ccc3c(C#Cc4cncn4C)[nH]nc3c2)c2ccncc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide?
The InChIKey is RTSXCBDWEIIKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2/c1-33-17-29-16-21(33)6-10-24-23-9-5-20(15-25(23)32-31-24)27(34)30-26(19-11-13-28-14-12-19)18-3-7-22(35-2)8-4-18/h3-5,7-9,11-17,26H,1-2H3,(H,30,34)(H,31,32).
What are the key properties of N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide?
N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-3-[2-(3-methylimidazol-4-yl)ethynyl]-2H-indazole-6-carboxamide is sourced from PubChem (CID 42606198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).