6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid

C24H28F3N5O2 — CID 175337049

IUPAC6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCNc1cc(-c2ccn3c(C(C)N4CCN(C(F)C(F)F)CC4)c(C)c(C(=O)O)cc23)ccn1
InChIInChI=1S/C24H28F3N5O2/c1-14-18(24(33)34)13-19-17(16-4-6-29-20(12-16)28-3)5-7-32(19)21(14)15(2)30-8-10-31(11-9-30)23(27)22(25)26/h4-7,12-13,15,22-23H,8-11H2,1-3H3,(H,28,29)(H,33,34)
InChIKeyQCFNSLKYXSCAKZ-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.29
Rot. Bonds7

About 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid

6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 175337049) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID175337049
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCNc1cc(-c2ccn3c(C(C)N4CCN(C(F)C(F)F)CC4)c(C)c(C(=O)O)cc23)ccn1
InChIInChI=1S/C24H28F3N5O2/c1-14-18(24(33)34)13-19-17(16-4-6-29-20(12-16)28-3)5-7-32(19)21(14)15(2)30-8-10-31(11-9-30)23(27)22(25)26/h4-7,12-13,15,22-23H,8-11H2,1-3H3,(H,28,29)(H,33,34)
InChIKeyQCFNSLKYXSCAKZ-UHFFFAOYSA-N
XLogP4.29
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 175337049) is 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is CNc1cc(-c2ccn3c(C(C)N4CCN(C(F)C(F)F)CC4)c(C)c(C(=O)O)cc23)ccn1.
What is the InChIKey of 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is QCFNSLKYXSCAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-14-18(24(33)34)13-19-17(16-4-6-29-20(12-16)28-3)5-7-32(19)21(14)15(2)30-8-10-31(11-9-30)23(27)22(25)26/h4-7,12-13,15,22-23H,8-11H2,1-3H3,(H,28,29)(H,33,34).
What are the key properties of 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 475.52 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 175337049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).