3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

C12H11F2N5OS — CID 171334211

IUPAC3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccs1)C1(F)CCN(c2ncncc2F)C1
InChIInChI=1S/C12H11F2N5OS/c13-8-5-15-7-17-9(8)19-3-1-12(14,6-19)10(20)18-11-16-2-4-21-11/h2,4-5,7H,1,3,6H2,(H,16,18,20)
InChIKeyGYVLUWVVESQWEG-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.63
Rot. Bonds3

About 3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 171334211) has the molecular formula C12H11F2N5OS and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID171334211
Molecular FormulaC12H11F2N5OS
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC Name3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccs1)C1(F)CCN(c2ncncc2F)C1
InChIInChI=1S/C12H11F2N5OS/c13-8-5-15-7-17-9(8)19-3-1-12(14,6-19)10(20)18-11-16-2-4-21-11/h2,4-5,7H,1,3,6H2,(H,16,18,20)
InChIKeyGYVLUWVVESQWEG-UHFFFAOYSA-N
XLogP1.63
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-fluoro-5-[[(3R)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139491082
N-[5-[[(4S)-3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139491133
N-[5-[[(3S)-3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139491169
N-[5-[[(3S)-3-[(5-fluoropyrimidin-2-yl)methyl]-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139491291
N-[5-[[(3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139500134
N-[5-[[(3R)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139500141
N-[5-[[3,3-difluoro-4-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139500145
N-[4-fluoro-5-[[(3R)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide
CID 139500160
N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139500285
N-[5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139500777
N-[4-fluoro-5-[[(3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139500799
2,2,2-trifluoro-N-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-1,3-thiazol-4-yl]acetamide
CID 145049357

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 171334211) is 3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is O=C(Nc1nccs1)C1(F)CCN(c2ncncc2F)C1.
What is the InChIKey of 3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is GYVLUWVVESQWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N5OS/c13-8-5-15-7-17-9(8)19-3-1-12(14,6-19)10(20)18-11-16-2-4-21-11/h2,4-5,7H,1,3,6H2,(H,16,18,20).
What are the key properties of 3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 311.32 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(5-fluoropyrimidin-4-yl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 171334211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).