3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C24H29F3N4O2 — CID 71696453

IUPAC3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1CCCC2)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H29F3N4O2/c1-3-18(16-9-10-21(28-14-16)24(25,26)27)29-22(32)17-13-20(31-11-5-4-8-19(17)31)23(33)30-12-6-7-15(30)2/h9-10,13-15,18H,3-8,11-12H2,1-2H3,(H,29,32)/t15-,18+/m0/s1
InChIKeyVMBRLFGDXCSGCP-MAUKXSAKSA-N
MW462.52 g/mol
LogP4.74
Rot. Bonds5

About 3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 71696453) has the molecular formula C24H29F3N4O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID71696453
Molecular FormulaC24H29F3N4O2
Molecular Weight462.52 g/mol
Exact Mass462.22
IUPAC Name3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1CCCC2)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H29F3N4O2/c1-3-18(16-9-10-21(28-14-16)24(25,26)27)29-22(32)17-13-20(31-11-5-4-8-19(17)31)23(33)30-12-6-7-15(30)2/h9-10,13-15,18H,3-8,11-12H2,1-2H3,(H,29,32)/t15-,18+/m0/s1
InChIKeyVMBRLFGDXCSGCP-MAUKXSAKSA-N
XLogP4.74
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 71696453) is 3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1CCCC2)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is VMBRLFGDXCSGCP-MAUKXSAKSA-N. The full InChI is InChI=1S/C24H29F3N4O2/c1-3-18(16-9-10-21(28-14-16)24(25,26)27)29-22(32)17-13-20(31-11-5-4-8-19(17)31)23(33)30-12-6-7-15(30)2/h9-10,13-15,18H,3-8,11-12H2,1-2H3,(H,29,32)/t15-,18+/m0/s1.
What are the key properties of 3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 71696453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).