2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

About 2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (PubChem CID 130299619) has the molecular formula C29H24ClFN6O3 and a molecular weight of 559.00 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name	2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
PubChem CID	130299619
Molecular Formula	C29H24ClFN6O3
Molecular Weight	559.00 g/mol
Exact Mass	558.16
IUPAC Name	2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILES	CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C#Cc3ncccn3)cc12
InChI	InChI=1S/C29H24ClFN6O3/c1-18(38)29-22-14-19(7-11-25-32-12-3-13-33-25)6-10-24(22)37(35-29)17-27(40)36(21-8-9-21)16-26(39)34-15-20-4-2-5-23(30)28(20)31/h2-6,10,12-14,21H,8-9,15-17H2,1H3,(H,34,39)
InChIKey	BBBCPEBTQAQLML-UHFFFAOYSA-N
XLogP	3.53
TPSA	110.08 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.00
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?

The IUPAC name of 2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (CID 130299619) is 2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

What is the SMILES notation for 2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?

The canonical SMILES for 2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C#Cc3ncccn3)cc12.

What is the InChIKey of 2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?

The InChIKey is BBBCPEBTQAQLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN6O3/c1-18(38)29-22-14-19(7-11-25-32-12-3-13-33-25)6-10-24(22)37(35-29)17-27(40)36(21-8-9-21)16-26(39)34-15-20-4-2-5-23(30)28(20)31/h2-6,10,12-14,21H,8-9,15-17H2,1H3,(H,34,39).

What are the key properties of 2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?

2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide has a molecular weight of 559.00 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is sourced from PubChem (CID 130299619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).