3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline

C17H18FN5S — CID 20926601

IUPAC3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline
SMILESFc1cccc(NCc2cccn2-c2nnc(N3CCCC3)s2)c1
InChIInChI=1S/C17H18FN5S/c18-13-5-3-6-14(11-13)19-12-15-7-4-10-23(15)17-21-20-16(24-17)22-8-1-2-9-22/h3-7,10-11,19H,1-2,8-9,12H2
InChIKeyNIFVRBAQTNJEEF-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.68
Rot. Bonds5

About 3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline

3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline (PubChem CID 20926601) has the molecular formula C17H18FN5S and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline
PubChem CID20926601
Molecular FormulaC17H18FN5S
Molecular Weight343.43 g/mol
Exact Mass343.13
IUPAC Name3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline
SMILESFc1cccc(NCc2cccn2-c2nnc(N3CCCC3)s2)c1
InChIInChI=1S/C17H18FN5S/c18-13-5-3-6-14(11-13)19-12-15-7-4-10-23(15)17-21-20-16(24-17)22-8-1-2-9-22/h3-7,10-11,19H,1-2,8-9,12H2
InChIKeyNIFVRBAQTNJEEF-UHFFFAOYSA-N
XLogP3.68
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline?
The IUPAC name of 3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline (CID 20926601) is 3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline is Fc1cccc(NCc2cccn2-c2nnc(N3CCCC3)s2)c1.
What is the InChIKey of 3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline?
The InChIKey is NIFVRBAQTNJEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5S/c18-13-5-3-6-14(11-13)19-12-15-7-4-10-23(15)17-21-20-16(24-17)22-8-1-2-9-22/h3-7,10-11,19H,1-2,8-9,12H2.
What are the key properties of 3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline?
3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline has a molecular weight of 343.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]aniline is sourced from PubChem (CID 20926601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).