ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate

C27H31F3N4O2 — CID 139475723

About ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate

ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate (PubChem CID 139475723) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate
• PubChem CID: 139475723
• Molecular Formula: C27H31F3N4O2
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.24
• IUPAC Name: ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate
• SMILES: CCOC(=O)c1cc2c(-c3ccnc(NC)c3)ccn2c(C(C)=C2CCN(CC(F)(F)F)CC2)c1C
• InChI: InChI=1S/C27H31F3N4O2/c1-5-36-26(35)22-15-23-21(20-6-10-32-24(14-20)31-4)9-13-34(23)25(18(22)3)17(2)19-7-11-33(12-8-19)16-27(28,29)30/h6,9-10,13-15H,5,7-8,11-12,16H2,1-4H3,(H,31,32)
• InChIKey: LSIKOQMANKORRR-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 58.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate?

The IUPAC name of ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate (CID 139475723) is ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate.

What is the SMILES notation for ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate?

The canonical SMILES for ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate is CCOC(=O)c1cc2c(-c3ccnc(NC)c3)ccn2c(C(C)=C2CCN(CC(F)(F)F)CC2)c1C.

What is the InChIKey of ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate?

The InChIKey is LSIKOQMANKORRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c1-5-36-26(35)22-15-23-21(20-6-10-32-24(14-20)31-4)9-13-34(23)25(18(22)3)17(2)19-7-11-33(12-8-19)16-27(28,29)30/h6,9-10,13-15H,5,7-8,11-12,16H2,1-4H3,(H,31,32).

What are the key properties of ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate?

ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate has a molecular weight of 500.57 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-ylidene]ethyl]indolizine-7-carboxylate is sourced from PubChem (CID 139475723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).