2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

C32H32ClFN6O4 — CID 130300042

IUPAC2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)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(-c3ccc(N4CCOCC4)nc3)cc12
InChIInChI=1S/C32H32ClFN6O4/c1-20(41)32-25-15-21(22-6-10-28(35-16-22)38-11-13-44-14-12-38)5-9-27(25)40(37-32)19-30(43)39(24-7-8-24)18-29(42)36-17-23-3-2-4-26(33)31(23)34/h2-6,9-10,15-16,24H,7-8,11-14,17-19H2,1H3,(H,36,42)
InChIKeyZQZVTQCBAXQPLC-UHFFFAOYSA-N
MW619.10 g/mol
LogP4.24
Rot. Bonds10

About 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (PubChem CID 130300042) has the molecular formula C32H32ClFN6O4 and a molecular weight of 619.10 g/mol. Its IUPAC name is 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
PubChem CID130300042
Molecular FormulaC32H32ClFN6O4
Molecular Weight619.10 g/mol
Exact Mass618.22
IUPAC Name2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)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(-c3ccc(N4CCOCC4)nc3)cc12
InChIInChI=1S/C32H32ClFN6O4/c1-20(41)32-25-15-21(22-6-10-28(35-16-22)38-11-13-44-14-12-38)5-9-27(25)40(37-32)19-30(43)39(24-7-8-24)18-29(42)36-17-23-3-2-4-26(33)31(23)34/h2-6,9-10,15-16,24H,7-8,11-14,17-19H2,1H3,(H,36,42)
InChIKeyZQZVTQCBAXQPLC-UHFFFAOYSA-N
XLogP4.24
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.10
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (CID 130300042) is 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)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(-c3ccc(N4CCOCC4)nc3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The InChIKey is ZQZVTQCBAXQPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN6O4/c1-20(41)32-25-15-21(22-6-10-28(35-16-22)38-11-13-44-14-12-38)5-9-27(25)40(37-32)19-30(43)39(24-7-8-24)18-29(42)36-17-23-3-2-4-26(33)31(23)34/h2-6,9-10,15-16,24H,7-8,11-14,17-19H2,1H3,(H,36,42).
What are the key properties of 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide has a molecular weight of 619.10 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is sourced from PubChem (CID 130300042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).