2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one

C31H34F3N5O2 — CID 174319713

IUPAC2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one
SMILESC=C(C)C(c1nncn1C)C1(c2cccc(CC3C=C4C(C(F)(F)F)=CC(CN5CCCC5)=CN4C3=O)c2)COC1
InChIInChI=1S/C31H34F3N5O2/c1-20(2)27(28-36-35-19-37(28)3)30(17-41-18-30)24-8-6-7-21(12-24)11-23-14-26-25(31(32,33)34)13-22(16-39(26)29(23)40)15-38-9-4-5-10-38/h6-8,12-14,16,19,23,27H,1,4-5,9-11,15,17-18H2,2-3H3
InChIKeyRBJKQMUXDNDJPA-UHFFFAOYSA-N
MW565.64 g/mol
LogP4.81
Rot. Bonds8

About 2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one

2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one (PubChem CID 174319713) has the molecular formula C31H34F3N5O2 and a molecular weight of 565.64 g/mol. Its IUPAC name is 2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one.

Molecular Properties

Compound Name2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one
PubChem CID174319713
Molecular FormulaC31H34F3N5O2
Molecular Weight565.64 g/mol
Exact Mass565.27
IUPAC Name2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one
SMILESC=C(C)C(c1nncn1C)C1(c2cccc(CC3C=C4C(C(F)(F)F)=CC(CN5CCCC5)=CN4C3=O)c2)COC1
InChIInChI=1S/C31H34F3N5O2/c1-20(2)27(28-36-35-19-37(28)3)30(17-41-18-30)24-8-6-7-21(12-24)11-23-14-26-25(31(32,33)34)13-22(16-39(26)29(23)40)15-38-9-4-5-10-38/h6-8,12-14,16,19,23,27H,1,4-5,9-11,15,17-18H2,2-3H3
InChIKeyRBJKQMUXDNDJPA-UHFFFAOYSA-N
XLogP4.81
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one?
The IUPAC name of 2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one (CID 174319713) is 2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one.
What is the SMILES notation for 2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one?
The canonical SMILES for 2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one is C=C(C)C(c1nncn1C)C1(c2cccc(CC3C=C4C(C(F)(F)F)=CC(CN5CCCC5)=CN4C3=O)c2)COC1.
What is the InChIKey of 2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one?
The InChIKey is RBJKQMUXDNDJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O2/c1-20(2)27(28-36-35-19-37(28)3)30(17-41-18-30)24-8-6-7-21(12-24)11-23-14-26-25(31(32,33)34)13-22(16-39(26)29(23)40)15-38-9-4-5-10-38/h6-8,12-14,16,19,23,27H,1,4-5,9-11,15,17-18H2,2-3H3.
What are the key properties of 2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one?
2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one has a molecular weight of 565.64 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)prop-2-enyl]oxetan-3-yl]phenyl]methyl]-6-(pyrrolidin-1-ylmethyl)-8-(trifluoromethyl)-2H-indolizin-3-one is sourced from PubChem (CID 174319713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).