[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid

C25H36FN3O2S — CID 175820550

IUPAC[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid
SMILESCc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)([C@H](C)N(C(=O)O)C(C)C)C2)cn1
InChIInChI=1S/C25H36FN3O2S/c1-17(2)29(23(30)31)19(4)25(12-11-21-9-10-22(26)32-21)13-14-28(16-25)24(5,6)20-8-7-18(3)27-15-20/h7-10,15,17,19H,11-14,16H2,1-6H3,(H,30,31)/t19-,25?/m0/s1
InChIKeyMGUKTAXAQMFJFL-UBDBMELISA-N
MW461.65 g/mol
LogP5.93
Rot. Bonds8

About [(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid

[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid (PubChem CID 175820550) has the molecular formula C25H36FN3O2S and a molecular weight of 461.65 g/mol. Its IUPAC name is [(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid
PubChem CID175820550
Molecular FormulaC25H36FN3O2S
Molecular Weight461.65 g/mol
Exact Mass461.25
IUPAC Name[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid
SMILESCc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)([C@H](C)N(C(=O)O)C(C)C)C2)cn1
InChIInChI=1S/C25H36FN3O2S/c1-17(2)29(23(30)31)19(4)25(12-11-21-9-10-22(26)32-21)13-14-28(16-25)24(5,6)20-8-7-18(3)27-15-20/h7-10,15,17,19H,11-14,16H2,1-6H3,(H,30,31)/t19-,25?/m0/s1
InChIKeyMGUKTAXAQMFJFL-UBDBMELISA-N
XLogP5.93
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid?
The IUPAC name of [(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid (CID 175820550) is [(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid is Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)([C@H](C)N(C(=O)O)C(C)C)C2)cn1.
What is the InChIKey of [(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid?
The InChIKey is MGUKTAXAQMFJFL-UBDBMELISA-N. The full InChI is InChI=1S/C25H36FN3O2S/c1-17(2)29(23(30)31)19(4)25(12-11-21-9-10-22(26)32-21)13-14-28(16-25)24(5,6)20-8-7-18(3)27-15-20/h7-10,15,17,19H,11-14,16H2,1-6H3,(H,30,31)/t19-,25?/m0/s1.
What are the key properties of [(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid?
[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid has a molecular weight of 461.65 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 175820550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).