N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide

C24H21FN6O — CID 157144473

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
SMILESC[C@@H](NC(=O)Cc1cc2c(cn1)C(c1ccc3nnn(C)c3c1)=NC2)c1ccc(F)cc1
InChIInChI=1S/C24H21FN6O/c1-14(15-3-6-18(25)7-4-15)28-23(32)11-19-9-17-12-27-24(20(17)13-26-19)16-5-8-21-22(10-16)31(2)30-29-21/h3-10,13-14H,11-12H2,1-2H3,(H,28,32)/t14-/m1/s1
InChIKeyAKOACEKAUCDQEC-CQSZACIVSA-N
MW428.47 g/mol
LogP3.27
Rot. Bonds5

About N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide

N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide (PubChem CID 157144473) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
PubChem CID157144473
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
SMILESC[C@@H](NC(=O)Cc1cc2c(cn1)C(c1ccc3nnn(C)c3c1)=NC2)c1ccc(F)cc1
InChIInChI=1S/C24H21FN6O/c1-14(15-3-6-18(25)7-4-15)28-23(32)11-19-9-17-12-27-24(20(17)13-26-19)16-5-8-21-22(10-16)31(2)30-29-21/h3-10,13-14H,11-12H2,1-2H3,(H,28,32)/t14-/m1/s1
InChIKeyAKOACEKAUCDQEC-CQSZACIVSA-N
XLogP3.27
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 148644692
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 158888196
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(3-methylimino-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)acetamide
CID 157258389
2-[3-[(2S)-2-methylazetidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 146878312
N-[(1R)-1-phenylethyl]-2-(3-phenylmethoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)acetamide
CID 158141525
2-[3-(3-hydroxy-3-methylazetidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 159778202
N-[(1S)-2-amino-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 159676795
2-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]acetamide
CID 160965766
2-(6-chlorobenzotriazol-1-yl)oxy-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 2682734
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)acetamide
CID 147153289
2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 147064037
(4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 148560025

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide (CID 157144473) is N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide is C[C@@H](NC(=O)Cc1cc2c(cn1)C(c1ccc3nnn(C)c3c1)=NC2)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?
The InChIKey is AKOACEKAUCDQEC-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-14(15-3-6-18(25)7-4-15)28-23(32)11-19-9-17-12-27-24(20(17)13-26-19)16-5-8-21-22(10-16)31(2)30-29-21/h3-10,13-14H,11-12H2,1-2H3,(H,28,32)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide has a molecular weight of 428.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(3-methylbenzotriazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide is sourced from PubChem (CID 157144473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).