2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide

C19H21FN6O2 — CID 8846338

IUPAC2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
SMILESCc1cc(C(=O)CN(C)CC(=O)Nc2cccc(F)c2)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C19H21FN6O2/c1-12-7-16(13(2)26(12)19-21-11-22-24-19)17(27)9-25(3)10-18(28)23-15-6-4-5-14(20)8-15/h4-8,11H,9-10H2,1-3H3,(H,23,28)(H,21,22,24)
InChIKeyNXUOCQRRLZZIRA-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.10
Rot. Bonds7

About 2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide

2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide (PubChem CID 8846338) has the molecular formula C19H21FN6O2 and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
PubChem CID8846338
Molecular FormulaC19H21FN6O2
Molecular Weight384.42 g/mol
Exact Mass384.17
IUPAC Name2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
SMILESCc1cc(C(=O)CN(C)CC(=O)Nc2cccc(F)c2)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C19H21FN6O2/c1-12-7-16(13(2)26(12)19-21-11-22-24-19)17(27)9-25(3)10-18(28)23-15-6-4-5-14(20)8-15/h4-8,11H,9-10H2,1-3H3,(H,23,28)(H,21,22,24)
InChIKeyNXUOCQRRLZZIRA-UHFFFAOYSA-N
XLogP2.10
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluorophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]acetamide
CID 2658590
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetic acid
CID 14802232
N-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 2714145
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9049384
N-(3-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 9223772
N-(3,4-dichlorophenyl)-2-[methyl-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]acetamide
CID 8551600
N-(4-chlorophenyl)-2-[[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide
CID 8815657
2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 8676287
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 2658580
2-[[2-(ethylcarbamoylamino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 9223796
2-[[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 8846807
N-[2-(3-fluoroanilino)-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 17393016

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide (CID 8846338) is 2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide is Cc1cc(C(=O)CN(C)CC(=O)Nc2cccc(F)c2)c(C)n1-c1ncn[nH]1.
What is the InChIKey of 2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The InChIKey is NXUOCQRRLZZIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2/c1-12-7-16(13(2)26(12)19-21-11-22-24-19)17(27)9-25(3)10-18(28)23-15-6-4-5-14(20)8-15/h4-8,11H,9-10H2,1-3H3,(H,23,28)(H,21,22,24).
What are the key properties of 2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide?
2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide has a molecular weight of 384.42 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 8846338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).