2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide

C23H18ClN7O — CID 126492060

IUPAC2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
SMILESCn1cc(-c2cc3c(-c4ccc(NC(=O)Cc5ccc(Cl)nc5)cc4)ncnn3c2)cn1
InChIInChI=1S/C23H18ClN7O/c1-30-12-18(11-27-30)17-9-20-23(26-14-28-31(20)13-17)16-3-5-19(6-4-16)29-22(32)8-15-2-7-21(24)25-10-15/h2-7,9-14H,8H2,1H3,(H,29,32)
InChIKeyFZLPXEBWGFRKHQ-UHFFFAOYSA-N
MW443.90 g/mol
LogP4.03
Rot. Bonds5

About 2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide

2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide (PubChem CID 126492060) has the molecular formula C23H18ClN7O and a molecular weight of 443.90 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
PubChem CID126492060
Molecular FormulaC23H18ClN7O
Molecular Weight443.90 g/mol
Exact Mass443.13
IUPAC Name2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
SMILESCn1cc(-c2cc3c(-c4ccc(NC(=O)Cc5ccc(Cl)nc5)cc4)ncnn3c2)cn1
InChIInChI=1S/C23H18ClN7O/c1-30-12-18(11-27-30)17-9-20-23(26-14-28-31(20)13-17)16-3-5-19(6-4-16)29-22(32)8-15-2-7-21(24)25-10-15/h2-7,9-14H,8H2,1H3,(H,29,32)
InChIKeyFZLPXEBWGFRKHQ-UHFFFAOYSA-N
XLogP4.03
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.90
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide (CID 126492060) is 2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide is Cn1cc(-c2cc3c(-c4ccc(NC(=O)Cc5ccc(Cl)nc5)cc4)ncnn3c2)cn1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
The InChIKey is FZLPXEBWGFRKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O/c1-30-12-18(11-27-30)17-9-20-23(26-14-28-31(20)13-17)16-3-5-19(6-4-16)29-22(32)8-15-2-7-21(24)25-10-15/h2-7,9-14H,8H2,1H3,(H,29,32).
What are the key properties of 2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide has a molecular weight of 443.90 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide is sourced from PubChem (CID 126492060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).