[(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate

C19H25FN6O2 — CID 129131176

IUPAC[(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate
SMILESC=Nc1[nH]ccc1-n1c(C)nnc1[C@H]1C[C@@H](OC(=O)N2CC(F)C2)C[C@H]1CC
InChIInChI=1S/C19H25FN6O2/c1-4-12-7-14(28-19(27)25-9-13(20)10-25)8-15(12)18-24-23-11(2)26(18)16-5-6-22-17(16)21-3/h5-6,12-15,22H,3-4,7-10H2,1-2H3/t12-,14+,15+/m1/s1
InChIKeySJUFCGVFGZXDFD-SNPRPXQTSA-N
MW388.45 g/mol
LogP3.30
Rot. Bonds5

About [(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate

[(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate (PubChem CID 129131176) has the molecular formula C19H25FN6O2 and a molecular weight of 388.45 g/mol. Its IUPAC name is [(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Name[(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate
PubChem CID129131176
Molecular FormulaC19H25FN6O2
Molecular Weight388.45 g/mol
Exact Mass388.20
IUPAC Name[(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate
SMILESC=Nc1[nH]ccc1-n1c(C)nnc1[C@H]1C[C@@H](OC(=O)N2CC(F)C2)C[C@H]1CC
InChIInChI=1S/C19H25FN6O2/c1-4-12-7-14(28-19(27)25-9-13(20)10-25)8-15(12)18-24-23-11(2)26(18)16-5-6-22-17(16)21-3/h5-6,12-15,22H,3-4,7-10H2,1-2H3/t12-,14+,15+/m1/s1
InChIKeySJUFCGVFGZXDFD-SNPRPXQTSA-N
XLogP3.30
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate?
The IUPAC name of [(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate (CID 129131176) is [(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for [(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate?
The canonical SMILES for [(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate is C=Nc1[nH]ccc1-n1c(C)nnc1[C@H]1C[C@@H](OC(=O)N2CC(F)C2)C[C@H]1CC.
What is the InChIKey of [(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate?
The InChIKey is SJUFCGVFGZXDFD-SNPRPXQTSA-N. The full InChI is InChI=1S/C19H25FN6O2/c1-4-12-7-14(28-19(27)25-9-13(20)10-25)8-15(12)18-24-23-11(2)26(18)16-5-6-22-17(16)21-3/h5-6,12-15,22H,3-4,7-10H2,1-2H3/t12-,14+,15+/m1/s1.
What are the key properties of [(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate?
[(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 129131176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).