[difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate

C21H26F3N3O2S — CID 162430433

IUPAC[difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate
SMILESCc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(C(F)(F)OC(N)=O)C2)cn1
InChIInChI=1S/C21H26F3N3O2S/c1-14-4-5-15(12-26-14)19(2,3)27-11-10-20(13-27,21(23,24)29-18(25)28)9-8-16-6-7-17(22)30-16/h4-7,12H,8-11,13H2,1-3H3,(H2,25,28)
InChIKeyHYLUIOPEYACGQC-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.84
Rot. Bonds7

About [difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate

[difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate (PubChem CID 162430433) has the molecular formula C21H26F3N3O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is [difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate.

Molecular Properties

Compound Name[difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate
PubChem CID162430433
Molecular FormulaC21H26F3N3O2S
Molecular Weight441.52 g/mol
Exact Mass441.17
IUPAC Name[difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate
SMILESCc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(C(F)(F)OC(N)=O)C2)cn1
InChIInChI=1S/C21H26F3N3O2S/c1-14-4-5-15(12-26-14)19(2,3)27-11-10-20(13-27,21(23,24)29-18(25)28)9-8-16-6-7-17(22)30-16/h4-7,12H,8-11,13H2,1-3H3,(H2,25,28)
InChIKeyHYLUIOPEYACGQC-UHFFFAOYSA-N
XLogP4.84
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 162430524
2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate
CID 162430371
1-[1-fluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-3-propan-2-ylurea
CID 175820834
phenyl N-[difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 162430389
1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea
CID 162430336
1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea
CID 175820812
[(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid
CID 175820881
[(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate
CID 162430579
[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methanamine;formamide
CID 162430353
5-[2-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 175820689
propan-2-yl N-[(1S)-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamate
CID 166571760
[(1S)-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate
CID 175820635

Frequently Asked Questions

What is the IUPAC name of [difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate?
The IUPAC name of [difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate (CID 162430433) is [difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate.
What is the SMILES notation for [difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate?
The canonical SMILES for [difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate is Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(C(F)(F)OC(N)=O)C2)cn1.
What is the InChIKey of [difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate?
The InChIKey is HYLUIOPEYACGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2S/c1-14-4-5-15(12-26-14)19(2,3)27-11-10-20(13-27,21(23,24)29-18(25)28)9-8-16-6-7-17(22)30-16/h4-7,12H,8-11,13H2,1-3H3,(H2,25,28).
What are the key properties of [difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate?
[difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate has a molecular weight of 441.52 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl] carbamate is sourced from PubChem (CID 162430433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).