2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide

C19H19F3N4O3 — CID 70781137

IUPAC2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide
SMILESCC(C)Oc1ccc2c(NC(=O)C(=O)c3cccn3C)nn(CC(F)(F)F)c2c1
InChIInChI=1S/C19H19F3N4O3/c1-11(2)29-12-6-7-13-15(9-12)26(10-19(20,21)22)24-17(13)23-18(28)16(27)14-5-4-8-25(14)3/h4-9,11H,10H2,1-3H3,(H,23,24,28)
InChIKeyRMOBQOBLFKQHCY-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.55
Rot. Bonds6

About 2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide

2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide (PubChem CID 70781137) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide
PubChem CID70781137
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide
SMILESCC(C)Oc1ccc2c(NC(=O)C(=O)c3cccn3C)nn(CC(F)(F)F)c2c1
InChIInChI=1S/C19H19F3N4O3/c1-11(2)29-12-6-7-13-15(9-12)26(10-19(20,21)22)24-17(13)23-18(28)16(27)14-5-4-8-25(14)3/h4-9,11H,10H2,1-3H3,(H,23,24,28)
InChIKeyRMOBQOBLFKQHCY-UHFFFAOYSA-N
XLogP3.55
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide?
The IUPAC name of 2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide (CID 70781137) is 2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide.
What is the SMILES notation for 2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide?
The canonical SMILES for 2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide is CC(C)Oc1ccc2c(NC(=O)C(=O)c3cccn3C)nn(CC(F)(F)F)c2c1.
What is the InChIKey of 2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide?
The InChIKey is RMOBQOBLFKQHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-11(2)29-12-6-7-13-15(9-12)26(10-19(20,21)22)24-17(13)23-18(28)16(27)14-5-4-8-25(14)3/h4-9,11H,10H2,1-3H3,(H,23,24,28).
What are the key properties of 2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide?
2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide has a molecular weight of 408.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-2-yl)-2-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide is sourced from PubChem (CID 70781137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).