(3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

C16H13FN6OS — CID 129301744

IUPAC(3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESN#CN1CC[C@](F)(C(=O)Nc2ncc(-c3cccc4[nH]ncc34)s2)C1
InChIInChI=1S/C16H13FN6OS/c17-16(4-5-23(8-16)9-18)14(24)21-15-19-7-13(25-15)10-2-1-3-12-11(10)6-20-22-12/h1-3,6-7H,4-5,8H2,(H,20,22)(H,19,21,24)/t16-/m1/s1
InChIKeyRSIDXKVLNXPHNH-MRXNPFEDSA-N
MW356.39 g/mol
LogP2.52
Rot. Bonds3

About (3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

(3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 129301744) has the molecular formula C16H13FN6OS and a molecular weight of 356.39 g/mol. Its IUPAC name is (3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID129301744
Molecular FormulaC16H13FN6OS
Molecular Weight356.39 g/mol
Exact Mass356.09
IUPAC Name(3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESN#CN1CC[C@](F)(C(=O)Nc2ncc(-c3cccc4[nH]ncc34)s2)C1
InChIInChI=1S/C16H13FN6OS/c17-16(4-5-23(8-16)9-18)14(24)21-15-19-7-13(25-15)10-2-1-3-12-11(10)6-20-22-12/h1-3,6-7H,4-5,8H2,(H,20,22)(H,19,21,24)/t16-/m1/s1
InChIKeyRSIDXKVLNXPHNH-MRXNPFEDSA-N
XLogP2.52
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (CID 129301744) is (3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is N#CN1CC[C@](F)(C(=O)Nc2ncc(-c3cccc4[nH]ncc34)s2)C1.
What is the InChIKey of (3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is RSIDXKVLNXPHNH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H13FN6OS/c17-16(4-5-23(8-16)9-18)14(24)21-15-19-7-13(25-15)10-2-1-3-12-11(10)6-20-22-12/h1-3,6-7H,4-5,8H2,(H,20,22)(H,19,21,24)/t16-/m1/s1.
What are the key properties of (3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
(3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 356.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-cyano-3-fluoro-N-[5-(1H-indazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 129301744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).