(2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile

C19H25FN6O — CID 24853011

IUPAC(2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@@H](F)CN1C(=O)CNC12CC3CC1CC(Cn1cncn1)(C3)C2
InChIInChI=1S/C19H25FN6O/c20-15-2-16(6-21)26(8-15)17(27)7-23-19-4-13-1-14(19)5-18(3-13,9-19)10-25-12-22-11-24-25/h11-16,23H,1-5,7-10H2/t13?,14?,15-,16+,18?,19?/m1/s1
InChIKeyXRILMVFNUGYKBO-ODLGXIMNSA-N
MW372.45 g/mol
LogP1.28
Rot. Bonds5

About (2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 24853011) has the molecular formula C19H25FN6O and a molecular weight of 372.45 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID24853011
Molecular FormulaC19H25FN6O
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC Name(2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@@H](F)CN1C(=O)CNC12CC3CC1CC(Cn1cncn1)(C3)C2
InChIInChI=1S/C19H25FN6O/c20-15-2-16(6-21)26(8-15)17(27)7-23-19-4-13-1-14(19)5-18(3-13,9-19)10-25-12-22-11-24-25/h11-16,23H,1-5,7-10H2/t13?,14?,15-,16+,18?,19?/m1/s1
InChIKeyXRILMVFNUGYKBO-ODLGXIMNSA-N
XLogP1.28
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 24853011) is (2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@@H](F)CN1C(=O)CNC12CC3CC1CC(Cn1cncn1)(C3)C2.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is XRILMVFNUGYKBO-ODLGXIMNSA-N. The full InChI is InChI=1S/C19H25FN6O/c20-15-2-16(6-21)26(8-15)17(27)7-23-19-4-13-1-14(19)5-18(3-13,9-19)10-25-12-22-11-24-25/h11-16,23H,1-5,7-10H2/t13?,14?,15-,16+,18?,19?/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 372.45 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 24853011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).