[5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone

C21H17ClF2N6O — CID 118127066

IUPAC[5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@@]1(c2nc3c(F)c(F)ccc3[nH]2)CCCN1C(=O)c1cc(Cl)ccc1-n1nccn1
InChIInChI=1S/C21H17ClF2N6O/c1-21(20-27-15-5-4-14(23)17(24)18(15)28-20)7-2-10-29(21)19(31)13-11-12(22)3-6-16(13)30-25-8-9-26-30/h3-6,8-9,11H,2,7,10H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyJDRMJPKMJKTUHN-NRFANRHFSA-N
MW442.86 g/mol
LogP4.23
Rot. Bonds3

About [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone

[5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 118127066) has the molecular formula C21H17ClF2N6O and a molecular weight of 442.86 g/mol. Its IUPAC name is [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
PubChem CID118127066
Molecular FormulaC21H17ClF2N6O
Molecular Weight442.86 g/mol
Exact Mass442.11
IUPAC Name[5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@@]1(c2nc3c(F)c(F)ccc3[nH]2)CCCN1C(=O)c1cc(Cl)ccc1-n1nccn1
InChIInChI=1S/C21H17ClF2N6O/c1-21(20-27-15-5-4-14(23)17(24)18(15)28-20)7-2-10-29(21)19(31)13-11-12(22)3-6-16(13)30-25-8-9-26-30/h3-6,8-9,11H,2,7,10H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyJDRMJPKMJKTUHN-NRFANRHFSA-N
XLogP4.23
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5H-1-benzazepin-5-ylidene acetamide, 1o
CID 44520865
1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole
CID 24776354
US20230295157, Example 329
CID 162684440
US20230295157, Example 330
CID 162684500
US20230295157, Example 296
CID 169058454
US20230295157, Example 306
CID 169058478
US20230295157, Example 295
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US20230295157, Example 314
CID 169058528
US20230295157, Example 196
CID 169058543
US20230295157, Example 305
CID 169058552
US9732075, Example 6.132
CID 72694583
US9732075, Example 5.166
CID 72694892

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone (CID 118127066) is [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone is C[C@@]1(c2nc3c(F)c(F)ccc3[nH]2)CCCN1C(=O)c1cc(Cl)ccc1-n1nccn1.
What is the InChIKey of [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is JDRMJPKMJKTUHN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17ClF2N6O/c1-21(20-27-15-5-4-14(23)17(24)18(15)28-20)7-2-10-29(21)19(31)13-11-12(22)3-6-16(13)30-25-8-9-26-30/h3-6,8-9,11H,2,7,10H2,1H3,(H,27,28)/t21-/m0/s1.
What are the key properties of [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?
[5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 442.86 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).