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

C29H24ClFN6O3 — CID 130299619

IUPAC2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=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)
InChIKeyBBBCPEBTQAQLML-UHFFFAOYSA-N
MW559.00 g/mol
LogP3.53
Rot. Bonds8

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 Name2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
PubChem CID130299619
Molecular FormulaC29H24ClFN6O3
Molecular Weight559.00 g/mol
Exact Mass558.16
IUPAC Name2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=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)
InChIKeyBBBCPEBTQAQLML-UHFFFAOYSA-N
XLogP3.53
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.00
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 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).