1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide

C26H21FIN5O — CID 146910491

IUPAC1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide
SMILESO=C(NCCc1ccccn1)c1cn(Cc2ccc(-c3cnn(I)c3)cc2F)c2ccccc12
InChIInChI=1S/C26H21FIN5O/c27-24-13-18(20-14-31-33(28)16-20)8-9-19(24)15-32-17-23(22-6-1-2-7-25(22)32)26(34)30-12-10-21-5-3-4-11-29-21/h1-9,11,13-14,16-17H,10,12,15H2,(H,30,34)
InChIKeyABFBLRWYFUHUKK-UHFFFAOYSA-N
MW565.39 g/mol
LogP5.26
Rot. Bonds7

About 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide

1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide (PubChem CID 146910491) has the molecular formula C26H21FIN5O and a molecular weight of 565.39 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide
PubChem CID146910491
Molecular FormulaC26H21FIN5O
Molecular Weight565.39 g/mol
Exact Mass565.08
IUPAC Name1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide
SMILESO=C(NCCc1ccccn1)c1cn(Cc2ccc(-c3cnn(I)c3)cc2F)c2ccccc12
InChIInChI=1S/C26H21FIN5O/c27-24-13-18(20-14-31-33(28)16-20)8-9-19(24)15-32-17-23(22-6-1-2-7-25(22)32)26(34)30-12-10-21-5-3-4-11-29-21/h1-9,11,13-14,16-17H,10,12,15H2,(H,30,34)
InChIKeyABFBLRWYFUHUKK-UHFFFAOYSA-N
XLogP5.26
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.39
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide?
The IUPAC name of 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide (CID 146910491) is 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide.
What is the SMILES notation for 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide?
The canonical SMILES for 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide is O=C(NCCc1ccccn1)c1cn(Cc2ccc(-c3cnn(I)c3)cc2F)c2ccccc12.
What is the InChIKey of 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide?
The InChIKey is ABFBLRWYFUHUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FIN5O/c27-24-13-18(20-14-31-33(28)16-20)8-9-19(24)15-32-17-23(22-6-1-2-7-25(22)32)26(34)30-12-10-21-5-3-4-11-29-21/h1-9,11,13-14,16-17H,10,12,15H2,(H,30,34).
What are the key properties of 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide?
1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide has a molecular weight of 565.39 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)indole-3-carboxamide is sourced from PubChem (CID 146910491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).