(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone

C21H25FN6O — CID 95833939

IUPAC(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCCC[C@H]2c2nnc3n2CCN(C)C3)[nH]c2ccc(F)cc12
InChIInChI=1S/C21H25FN6O/c1-13-15-11-14(22)6-7-16(15)23-19(13)21(29)27-8-4-3-5-17(27)20-25-24-18-12-26(2)9-10-28(18)20/h6-7,11,17,23H,3-5,8-10,12H2,1-2H3/t17-/m0/s1
InChIKeyGYBUYZTUCXQNDA-KRWDZBQOSA-N
MW396.47 g/mol
LogP3.02
Rot. Bonds2

About (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone

(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone (PubChem CID 95833939) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
PubChem CID95833939
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCCC[C@H]2c2nnc3n2CCN(C)C3)[nH]c2ccc(F)cc12
InChIInChI=1S/C21H25FN6O/c1-13-15-11-14(22)6-7-16(15)23-19(13)21(29)27-8-4-3-5-17(27)20-25-24-18-12-26(2)9-10-28(18)20/h6-7,11,17,23H,3-5,8-10,12H2,1-2H3/t17-/m0/s1
InChIKeyGYBUYZTUCXQNDA-KRWDZBQOSA-N
XLogP3.02
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 95804656
2-(2,4-difluorophenoxy)-1-[(2R)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]ethanone
CID 95833869
(5-fluoro-3-methyl-1H-indol-2-yl)-piperidin-1-ylmethanone
CID 113204518
(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-[(2R)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 95833927
(2,5-difluorophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 75376856
2-(2,6-dimethylphenoxy)-1-[2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 110263634
[4-(ethoxymethyl)phenyl]-[(2R)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 95833928
(2-chloro-4-fluorophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 126795499
(2-chloro-4-fluorophenyl)-[(2S)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 99818328
2-cyclohexyl-1-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 95833982
[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
CID 110133547
[2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-(2-phenylphenyl)methanone
CID 110263562

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone (CID 95833939) is (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone is Cc1c(C(=O)N2CCCC[C@H]2c2nnc3n2CCN(C)C3)[nH]c2ccc(F)cc12.
What is the InChIKey of (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?
The InChIKey is GYBUYZTUCXQNDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-13-15-11-14(22)6-7-16(15)23-19(13)21(29)27-8-4-3-5-17(27)20-25-24-18-12-26(2)9-10-28(18)20/h6-7,11,17,23H,3-5,8-10,12H2,1-2H3/t17-/m0/s1.
What are the key properties of (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?
(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone has a molecular weight of 396.47 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95833939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).