5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine

C27H34FN3OS — CID 162430683

IUPAC5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
SMILESCCOC(c1ccncc1)C1(CCc2ccc(F)s2)CCN(C(C)(C)c2ccc(C)nc2)C1
InChIInChI=1S/C27H34FN3OS/c1-5-32-25(21-11-15-29-16-12-21)27(13-10-23-8-9-24(28)33-23)14-17-31(19-27)26(3,4)22-7-6-20(2)30-18-22/h6-9,11-12,15-16,18,25H,5,10,13-14,17,19H2,1-4H3
InChIKeyOHWGRVWIWRIOSM-UHFFFAOYSA-N
MW467.65 g/mol
LogP6.32
Rot. Bonds9

About 5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine

5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (PubChem CID 162430683) has the molecular formula C27H34FN3OS and a molecular weight of 467.65 g/mol. Its IUPAC name is 5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.

Molecular Properties

Compound Name5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
PubChem CID162430683
Molecular FormulaC27H34FN3OS
Molecular Weight467.65 g/mol
Exact Mass467.24
IUPAC Name5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
SMILESCCOC(c1ccncc1)C1(CCc2ccc(F)s2)CCN(C(C)(C)c2ccc(C)nc2)C1
InChIInChI=1S/C27H34FN3OS/c1-5-32-25(21-11-15-29-16-12-21)27(13-10-23-8-9-24(28)33-23)14-17-31(19-27)26(3,4)22-7-6-20(2)30-18-22/h6-9,11-12,15-16,18,25H,5,10,13-14,17,19H2,1-4H3
InChIKeyOHWGRVWIWRIOSM-UHFFFAOYSA-N
XLogP6.32
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The IUPAC name of 5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (CID 162430683) is 5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.
What is the SMILES notation for 5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The canonical SMILES for 5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is CCOC(c1ccncc1)C1(CCc2ccc(F)s2)CCN(C(C)(C)c2ccc(C)nc2)C1.
What is the InChIKey of 5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The InChIKey is OHWGRVWIWRIOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3OS/c1-5-32-25(21-11-15-29-16-12-21)27(13-10-23-8-9-24(28)33-23)14-17-31(19-27)26(3,4)22-7-6-20(2)30-18-22/h6-9,11-12,15-16,18,25H,5,10,13-14,17,19H2,1-4H3.
What are the key properties of 5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine has a molecular weight of 467.65 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[ethoxy(pyridin-4-yl)methyl]-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is sourced from PubChem (CID 162430683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).