N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

C20H17FN4O2S — CID 46971850

IUPACN-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2F)cs1)C1CC(=O)N(Cc2ccncc2)C1
InChIInChI=1S/C20H17FN4O2S/c21-16-4-2-1-3-15(16)17-12-28-20(23-17)24-19(27)14-9-18(26)25(11-14)10-13-5-7-22-8-6-13/h1-8,12,14H,9-11H2,(H,23,24,27)
InChIKeyBADQPCOPNKFEQO-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.33
Rot. Bonds5

About N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 46971850) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID46971850
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC NameN-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2F)cs1)C1CC(=O)N(Cc2ccncc2)C1
InChIInChI=1S/C20H17FN4O2S/c21-16-4-2-1-3-15(16)17-12-28-20(23-17)24-19(27)14-9-18(26)25(11-14)10-13-5-7-22-8-6-13/h1-8,12,14H,9-11H2,(H,23,24,27)
InChIKeyBADQPCOPNKFEQO-UHFFFAOYSA-N
XLogP3.33
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (CID 46971850) is N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is O=C(Nc1nc(-c2ccccc2F)cs1)C1CC(=O)N(Cc2ccncc2)C1.
What is the InChIKey of N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is BADQPCOPNKFEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c21-16-4-2-1-3-15(16)17-12-28-20(23-17)24-19(27)14-9-18(26)25(11-14)10-13-5-7-22-8-6-13/h1-8,12,14H,9-11H2,(H,23,24,27).
What are the key properties of N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46971850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).