(3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide

C21H19FN8O2S — CID 171713917

IUPAC(3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide
SMILESN#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cc(-n4ccnn4)ccc2F)CC3)C1
InChIInChI=1S/C21H19FN8O2S/c22-16-2-1-14(30-8-5-24-27-30)9-15(16)20(32)29-7-4-17-18(11-29)33-21(25-17)26-19(31)13-3-6-28(10-13)12-23/h1-2,5,8-9,13H,3-4,6-7,10-11H2,(H,25,26,31)/t13-/m1/s1
InChIKeyVLGBFCNSBOLUFH-CYBMUJFWSA-N
MW466.50 g/mol
LogP1.80
Rot. Bonds4

About (3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide

(3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide (PubChem CID 171713917) has the molecular formula C21H19FN8O2S and a molecular weight of 466.50 g/mol. Its IUPAC name is (3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide
PubChem CID171713917
Molecular FormulaC21H19FN8O2S
Molecular Weight466.50 g/mol
Exact Mass466.13
IUPAC Name(3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide
SMILESN#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cc(-n4ccnn4)ccc2F)CC3)C1
InChIInChI=1S/C21H19FN8O2S/c22-16-2-1-14(30-8-5-24-27-30)9-15(16)20(32)29-7-4-17-18(11-29)33-21(25-17)26-19(31)13-3-6-28(10-13)12-23/h1-2,5,8-9,13H,3-4,6-7,10-11H2,(H,25,26,31)/t13-/m1/s1
InChIKeyVLGBFCNSBOLUFH-CYBMUJFWSA-N
XLogP1.80
TPSA120.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide (CID 171713917) is (3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide is N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cc(-n4ccnn4)ccc2F)CC3)C1.
What is the InChIKey of (3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is VLGBFCNSBOLUFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19FN8O2S/c22-16-2-1-14(30-8-5-24-27-30)9-15(16)20(32)29-7-4-17-18(11-29)33-21(25-17)26-19(31)13-3-6-28(10-13)12-23/h1-2,5,8-9,13H,3-4,6-7,10-11H2,(H,25,26,31)/t13-/m1/s1.
What are the key properties of (3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide?
(3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-cyano-N-[5-[2-fluoro-5-(triazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 171713917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).