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

C33H34ClFN6O4 — CID 166894296

IUPAC2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[1-[(3-chloro-2-fluorophenyl)methylamino]-3-oxopropan-2-yl]-N-cyclopropylacetamide
SMILESCC(=O)c1nn(CC(=O)N(C(C=O)CNCc2cccc(Cl)c2F)C2CC2)c2ccc(-c3ccc(N4CCOCC4)nc3)cc12
InChIInChI=1S/C33H34ClFN6O4/c1-21(43)33-27-15-22(23-6-10-30(37-17-23)39-11-13-45-14-12-39)5-9-29(27)40(38-33)19-31(44)41(25-7-8-25)26(20-42)18-36-16-24-3-2-4-28(34)32(24)35/h2-6,9-10,15,17,20,25-26,36H,7-8,11-14,16,18-19H2,1H3
InChIKeyBGFFWJDBFBEEHN-UHFFFAOYSA-N
MW633.12 g/mol
LogP4.28
Rot. Bonds12

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

2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[1-[(3-chloro-2-fluorophenyl)methylamino]-3-oxopropan-2-yl]-N-cyclopropylacetamide (PubChem CID 166894296) has the molecular formula C33H34ClFN6O4 and a molecular weight of 633.12 g/mol. Its IUPAC name is 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[1-[(3-chloro-2-fluorophenyl)methylamino]-3-oxopropan-2-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[1-[(3-chloro-2-fluorophenyl)methylamino]-3-oxopropan-2-yl]-N-cyclopropylacetamide
PubChem CID166894296
Molecular FormulaC33H34ClFN6O4
Molecular Weight633.12 g/mol
Exact Mass632.23
IUPAC Name2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[1-[(3-chloro-2-fluorophenyl)methylamino]-3-oxopropan-2-yl]-N-cyclopropylacetamide
SMILESCC(=O)c1nn(CC(=O)N(C(C=O)CNCc2cccc(Cl)c2F)C2CC2)c2ccc(-c3ccc(N4CCOCC4)nc3)cc12
InChIInChI=1S/C33H34ClFN6O4/c1-21(43)33-27-15-22(23-6-10-30(37-17-23)39-11-13-45-14-12-39)5-9-29(27)40(38-33)19-31(44)41(25-7-8-25)26(20-42)18-36-16-24-3-2-4-28(34)32(24)35/h2-6,9-10,15,17,20,25-26,36H,7-8,11-14,16,18-19H2,1H3
InChIKeyBGFFWJDBFBEEHN-UHFFFAOYSA-N
XLogP4.28
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.12
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-[1-[(3-chloro-2-fluorophenyl)methylamino]-3-oxopropan-2-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[1-[(3-chloro-2-fluorophenyl)methylamino]-3-oxopropan-2-yl]-N-cyclopropylacetamide (CID 166894296) is 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[1-[(3-chloro-2-fluorophenyl)methylamino]-3-oxopropan-2-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[1-[(3-chloro-2-fluorophenyl)methylamino]-3-oxopropan-2-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[1-[(3-chloro-2-fluorophenyl)methylamino]-3-oxopropan-2-yl]-N-cyclopropylacetamide is CC(=O)c1nn(CC(=O)N(C(C=O)CNCc2cccc(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-[1-[(3-chloro-2-fluorophenyl)methylamino]-3-oxopropan-2-yl]-N-cyclopropylacetamide?
The InChIKey is BGFFWJDBFBEEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN6O4/c1-21(43)33-27-15-22(23-6-10-30(37-17-23)39-11-13-45-14-12-39)5-9-29(27)40(38-33)19-31(44)41(25-7-8-25)26(20-42)18-36-16-24-3-2-4-28(34)32(24)35/h2-6,9-10,15,17,20,25-26,36H,7-8,11-14,16,18-19H2,1H3.
What are the key properties of 2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[1-[(3-chloro-2-fluorophenyl)methylamino]-3-oxopropan-2-yl]-N-cyclopropylacetamide?
2-[3-acetyl-5-(6-morpholin-4-yl-3-pyridinyl)indazol-1-yl]-N-[1-[(3-chloro-2-fluorophenyl)methylamino]-3-oxopropan-2-yl]-N-cyclopropylacetamide has a molecular weight of 633.12 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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-[1-[(3-chloro-2-fluorophenyl)methylamino]-3-oxopropan-2-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 166894296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).