2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide

C20H13F5N4O2 — CID 3363950

IUPAC2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide
SMILESCc1cc(=O)nc2c3ccccc3n(C(C)C(=O)Nc3c(F)c(F)c(F)c(F)c3F)n12
InChIInChI=1S/C20H13F5N4O2/c1-8-7-12(30)26-19-10-5-3-4-6-11(10)29(28(8)19)9(2)20(31)27-18-16(24)14(22)13(21)15(23)17(18)25/h3-7,9H,1-2H3,(H,27,31)
InChIKeyYLPWAELCMDZHCQ-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.85
Rot. Bonds3

About 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide

2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide (PubChem CID 3363950) has the molecular formula C20H13F5N4O2 and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide.

Molecular Properties

Compound Name2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide
PubChem CID3363950
Molecular FormulaC20H13F5N4O2
Molecular Weight436.34 g/mol
Exact Mass436.10
IUPAC Name2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide
SMILESCc1cc(=O)nc2c3ccccc3n(C(C)C(=O)Nc3c(F)c(F)c(F)c(F)c3F)n12
InChIInChI=1S/C20H13F5N4O2/c1-8-7-12(30)26-19-10-5-3-4-6-11(10)29(28(8)19)9(2)20(31)27-18-16(24)14(22)13(21)15(23)17(18)25/h3-7,9H,1-2H3,(H,27,31)
InChIKeyYLPWAELCMDZHCQ-UHFFFAOYSA-N
XLogP3.85
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
The IUPAC name of 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide (CID 3363950) is 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide.
What is the SMILES notation for 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
The canonical SMILES for 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide is Cc1cc(=O)nc2c3ccccc3n(C(C)C(=O)Nc3c(F)c(F)c(F)c(F)c3F)n12.
What is the InChIKey of 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
The InChIKey is YLPWAELCMDZHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N4O2/c1-8-7-12(30)26-19-10-5-3-4-6-11(10)29(28(8)19)9(2)20(31)27-18-16(24)14(22)13(21)15(23)17(18)25/h3-7,9H,1-2H3,(H,27,31).
What are the key properties of 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide has a molecular weight of 436.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide is sourced from PubChem (CID 3363950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).