N-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide

C22H16N4OS — CID 175335117

IUPACN-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide
SMILESO=C(Nc1cncc(-c2ccc3n[nH]c(C#Cc4ccsc4)c3c2)c1)C1CC1
InChIInChI=1S/C22H16N4OS/c27-22(15-2-3-15)24-18-9-17(11-23-12-18)16-4-6-21-19(10-16)20(25-26-21)5-1-14-7-8-28-13-14/h4,6-13,15H,2-3H2,(H,24,27)(H,25,26)
InChIKeyRDPNHJVOFUZMSM-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.43
Rot. Bonds3

About N-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide

N-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide (PubChem CID 175335117) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide
PubChem CID175335117
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC NameN-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide
SMILESO=C(Nc1cncc(-c2ccc3n[nH]c(C#Cc4ccsc4)c3c2)c1)C1CC1
InChIInChI=1S/C22H16N4OS/c27-22(15-2-3-15)24-18-9-17(11-23-12-18)16-4-6-21-19(10-16)20(25-26-21)5-1-14-7-8-28-13-14/h4,6-13,15H,2-3H2,(H,24,27)(H,25,26)
InChIKeyRDPNHJVOFUZMSM-UHFFFAOYSA-N
XLogP4.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide (CID 175335117) is N-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide is O=C(Nc1cncc(-c2ccc3n[nH]c(C#Cc4ccsc4)c3c2)c1)C1CC1.
What is the InChIKey of N-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide?
The InChIKey is RDPNHJVOFUZMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS/c27-22(15-2-3-15)24-18-9-17(11-23-12-18)16-4-6-21-19(10-16)20(25-26-21)5-1-14-7-8-28-13-14/h4,6-13,15H,2-3H2,(H,24,27)(H,25,26).
What are the key properties of N-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide?
N-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide has a molecular weight of 384.46 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 175335117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).