ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate

C21H18F2N4O2 — CID 123700192

IUPACethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
SMILES[C-]#[N+]c1cc(F)cc([C@H]2C[C@H](F)CN2c2ccn3ncc(C(=O)OCC)c3c2)c1
InChIInChI=1S/C21H18F2N4O2/c1-3-29-21(28)18-11-25-27-5-4-17(10-20(18)27)26-12-15(23)9-19(26)13-6-14(22)8-16(7-13)24-2/h4-8,10-11,15,19H,3,9,12H2,1H3/t15-,19+/m0/s1
InChIKeyGDYUZKKRAHEXMQ-HNAYVOBHSA-N
MW396.40 g/mol
LogP4.49
Rot. Bonds4

About ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate

ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 123700192) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID123700192
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Nameethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
SMILES[C-]#[N+]c1cc(F)cc([C@H]2C[C@H](F)CN2c2ccn3ncc(C(=O)OCC)c3c2)c1
InChIInChI=1S/C21H18F2N4O2/c1-3-29-21(28)18-11-25-27-5-4-17(10-20(18)27)26-12-15(23)9-19(26)13-6-14(22)8-16(7-13)24-2/h4-8,10-11,15,19H,3,9,12H2,1H3/t15-,19+/m0/s1
InChIKeyGDYUZKKRAHEXMQ-HNAYVOBHSA-N
XLogP4.49
TPSA51.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate (CID 123700192) is ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate is [C-]#[N+]c1cc(F)cc([C@H]2C[C@H](F)CN2c2ccn3ncc(C(=O)OCC)c3c2)c1.
What is the InChIKey of ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is GDYUZKKRAHEXMQ-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-3-29-21(28)18-11-25-27-5-4-17(10-20(18)27)26-12-15(23)9-19(26)13-6-14(22)8-16(7-13)24-2/h4-8,10-11,15,19H,3,9,12H2,1H3/t15-,19+/m0/s1.
What are the key properties of ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 123700192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).