propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate

C26H30F4N4O2 — CID 175336958

IUPACpropan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
SMILESCc1c(C(=O)OC(C)C)cc2c(-c3ccnc(F)c3)ccn2c1C(C)N1CCN(C(F)C(F)F)CC1
InChIInChI=1S/C26H30F4N4O2/c1-15(2)36-26(35)20-14-21-19(18-5-7-31-22(27)13-18)6-8-34(21)23(16(20)3)17(4)32-9-11-33(12-10-32)25(30)24(28)29/h5-8,13-15,17,24-25H,9-12H2,1-4H3
InChIKeyVJACLKLZLQABEK-UHFFFAOYSA-N
MW506.54 g/mol
LogP5.25
Rot. Bonds7

About propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate

propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (PubChem CID 175336958) has the molecular formula C26H30F4N4O2 and a molecular weight of 506.54 g/mol. Its IUPAC name is propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
PubChem CID175336958
Molecular FormulaC26H30F4N4O2
Molecular Weight506.54 g/mol
Exact Mass506.23
IUPAC Namepropan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
SMILESCc1c(C(=O)OC(C)C)cc2c(-c3ccnc(F)c3)ccn2c1C(C)N1CCN(C(F)C(F)F)CC1
InChIInChI=1S/C26H30F4N4O2/c1-15(2)36-26(35)20-14-21-19(18-5-7-31-22(27)13-18)6-8-34(21)23(16(20)3)17(4)32-9-11-33(12-10-32)25(30)24(28)29/h5-8,13-15,17,24-25H,9-12H2,1-4H3
InChIKeyVJACLKLZLQABEK-UHFFFAOYSA-N
XLogP5.25
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The IUPAC name of propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (CID 175336958) is propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate.
What is the SMILES notation for propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The canonical SMILES for propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is Cc1c(C(=O)OC(C)C)cc2c(-c3ccnc(F)c3)ccn2c1C(C)N1CCN(C(F)C(F)F)CC1.
What is the InChIKey of propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The InChIKey is VJACLKLZLQABEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N4O2/c1-15(2)36-26(35)20-14-21-19(18-5-7-31-22(27)13-18)6-8-34(21)23(16(20)3)17(4)32-9-11-33(12-10-32)25(30)24(28)29/h5-8,13-15,17,24-25H,9-12H2,1-4H3.
What are the key properties of propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate has a molecular weight of 506.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(2-fluoro-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is sourced from PubChem (CID 175336958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).