(6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C21H18F2N6O — CID 167793458

IUPAC(6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2ccc(F)cc2[nH]1)N1CCCC1Cn1cc(-c2ccnc(F)c2)nn1
InChIInChI=1S/C21H18F2N6O/c22-15-4-3-13-8-18(25-17(13)10-15)21(30)29-7-1-2-16(29)11-28-12-19(26-27-28)14-5-6-24-20(23)9-14/h3-6,8-10,12,16,25H,1-2,7,11H2
InChIKeyHUBMEIQGFCBHSX-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.40
Rot. Bonds4

About (6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone

(6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 167793458) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is (6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID167793458
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name(6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2ccc(F)cc2[nH]1)N1CCCC1Cn1cc(-c2ccnc(F)c2)nn1
InChIInChI=1S/C21H18F2N6O/c22-15-4-3-13-8-18(25-17(13)10-15)21(30)29-7-1-2-16(29)11-28-12-19(26-27-28)14-5-6-24-20(23)9-14/h3-6,8-10,12,16,25H,1-2,7,11H2
InChIKeyHUBMEIQGFCBHSX-UHFFFAOYSA-N
XLogP3.40
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6-fluoro-1H-indol-2-yl)-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone
CID 110103570
(5-fluoro-1H-indol-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698506
1H-indol-2-yl-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 56820473
2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 120949932
(2-cyclopropyl-1H-pyrrol-3-yl)-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 120965728
(6-bromo-1H-indol-2-yl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 178095403
3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
CID 95603596
(5-methyl-1H-indol-2-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602704
(2-cyclopentylpyrrolidin-1-yl)-(5-fluoro-1H-indol-2-yl)methanone
CID 87042859
[2-[2-[4-(6-fluoroindol-1-yl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone
CID 77421286
[(3R)-3-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-(6-fluoro-1H-indol-2-yl)methanone
CID 124964173
(5-chloro-1H-indol-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 91649902

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 167793458) is (6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone is O=C(c1cc2ccc(F)cc2[nH]1)N1CCCC1Cn1cc(-c2ccnc(F)c2)nn1.
What is the InChIKey of (6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is HUBMEIQGFCBHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c22-15-4-3-13-8-18(25-17(13)10-15)21(30)29-7-1-2-16(29)11-28-12-19(26-27-28)14-5-6-24-20(23)9-14/h3-6,8-10,12,16,25H,1-2,7,11H2.
What are the key properties of (6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
(6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 408.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1H-indol-2-yl)-[2-[[4-(2-fluoro-4-pyridinyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 167793458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).