[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C22H21FN6O3 — CID 118127205

IUPAC[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc2nc([C@@H]3C[C@@H](OC)CN3C(=O)c3cc(F)ccc3-n3nccn3)[nH]c2c1
InChIInChI=1S/C22H21FN6O3/c1-31-14-4-5-17-18(10-14)27-21(26-17)20-11-15(32-2)12-28(20)22(30)16-9-13(23)3-6-19(16)29-24-7-8-25-29/h3-10,15,20H,11-12H2,1-2H3,(H,26,27)/t15-,20+/m1/s1
InChIKeyLDHQVBJHTWBOLS-QRWLVFNGSA-N
MW436.45 g/mol
LogP2.89
Rot. Bonds5

About [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 118127205) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID118127205
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc2nc([C@@H]3C[C@@H](OC)CN3C(=O)c3cc(F)ccc3-n3nccn3)[nH]c2c1
InChIInChI=1S/C22H21FN6O3/c1-31-14-4-5-17-18(10-14)27-21(26-17)20-11-15(32-2)12-28(20)22(30)16-9-13(23)3-6-19(16)29-24-7-8-25-29/h3-10,15,20H,11-12H2,1-2H3,(H,26,27)/t15-,20+/m1/s1
InChIKeyLDHQVBJHTWBOLS-QRWLVFNGSA-N
XLogP2.89
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 118127205) is [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is COc1ccc2nc([C@@H]3C[C@@H](OC)CN3C(=O)c3cc(F)ccc3-n3nccn3)[nH]c2c1.
What is the InChIKey of [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is LDHQVBJHTWBOLS-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-31-14-4-5-17-18(10-14)27-21(26-17)20-11-15(32-2)12-28(20)22(30)16-9-13(23)3-6-19(16)29-24-7-8-25-29/h3-10,15,20H,11-12H2,1-2H3,(H,26,27)/t15-,20+/m1/s1.
What are the key properties of [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 436.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,4R)-4-methoxy-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).