1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide

C31H38F2N4O3 — CID 144839851

IUPAC1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide
SMILESCOc1cc(CCCN2CCCC2)cc(F)c1OC.NC(=O)[C@@H]1CCN(c2cccc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C16H16FN3O.C15H22FNO2/c17-13-6-4-11(5-7-13)14-2-1-3-15(19-14)20-9-8-12(10-20)16(18)21;1-18-14-11-12(10-13(16)15(14)19-2)6-5-9-17-7-3-4-8-17/h1-7,12H,8-10H2,(H2,18,21);10-11H,3-9H2,1-2H3/t12-;/m1./s1
InChIKeyCVHKSNSWXHAIBF-UTONKHPSSA-N
MW552.67 g/mol
LogP5.07
Rot. Bonds9

About 1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide

1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 144839851) has the molecular formula C31H38F2N4O3 and a molecular weight of 552.67 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide
PubChem CID144839851
Molecular FormulaC31H38F2N4O3
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Name1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide
SMILESCOc1cc(CCCN2CCCC2)cc(F)c1OC.NC(=O)[C@@H]1CCN(c2cccc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C16H16FN3O.C15H22FNO2/c17-13-6-4-11(5-7-13)14-2-1-3-15(19-14)20-9-8-12(10-20)16(18)21;1-18-14-11-12(10-13(16)15(14)19-2)6-5-9-17-7-3-4-8-17/h1-7,12H,8-10H2,(H2,18,21);10-11H,3-9H2,1-2H3/t12-;/m1./s1
InChIKeyCVHKSNSWXHAIBF-UTONKHPSSA-N
XLogP5.07
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide (CID 144839851) is 1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide is COc1cc(CCCN2CCCC2)cc(F)c1OC.NC(=O)[C@@H]1CCN(c2cccc(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of 1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide?
The InChIKey is CVHKSNSWXHAIBF-UTONKHPSSA-N. The full InChI is InChI=1S/C16H16FN3O.C15H22FNO2/c17-13-6-4-11(5-7-13)14-2-1-3-15(19-14)20-9-8-12(10-20)16(18)21;1-18-14-11-12(10-13(16)15(14)19-2)6-5-9-17-7-3-4-8-17/h1-7,12H,8-10H2,(H2,18,21);10-11H,3-9H2,1-2H3/t12-;/m1./s1.
What are the key properties of 1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide?
1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 552.67 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 144839851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).