7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine

C21H25FN6O2 — CID 161155857

IUPAC7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine
SMILESCC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2ncnn12.NC1CCCC1
InChIInChI=1S/C16H14FN5O2.C5H11N/c1-9-5-11(3-4-12(9)17)7-18-15(24)13-6-14(10(2)23)22-16(21-13)19-8-20-22;6-5-3-1-2-4-5/h3-6,8H,7H2,1-2H3,(H,18,24);5H,1-4,6H2
InChIKeyUPGZJZBGOOOXSI-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.59
Rot. Bonds4

About 7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine

7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine (PubChem CID 161155857) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine.

Molecular Properties

Compound Name7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine
PubChem CID161155857
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine
SMILESCC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2ncnn12.NC1CCCC1
InChIInChI=1S/C16H14FN5O2.C5H11N/c1-9-5-11(3-4-12(9)17)7-18-15(24)13-6-14(10(2)23)22-16(21-13)19-8-20-22;6-5-3-1-2-4-5/h3-6,8H,7H2,1-2H3,(H,18,24);5H,1-4,6H2
InChIKeyUPGZJZBGOOOXSI-UHFFFAOYSA-N
XLogP2.59
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462500
7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59463008
7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59463006
7-N-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460782
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 71173091
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461285
7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 70320605
7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461724
(2R)-2-amino-2-phenylacetamide;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 159632161
methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate
CID 59462232
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460729
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-ethyl-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461260

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine?
The IUPAC name of 7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine (CID 161155857) is 7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine.
What is the SMILES notation for 7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine?
The canonical SMILES for 7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine is CC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2ncnn12.NC1CCCC1.
What is the InChIKey of 7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine?
The InChIKey is UPGZJZBGOOOXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O2.C5H11N/c1-9-5-11(3-4-12(9)17)7-18-15(24)13-6-14(10(2)23)22-16(21-13)19-8-20-22;6-5-3-1-2-4-5/h3-6,8H,7H2,1-2H3,(H,18,24);5H,1-4,6H2.
What are the key properties of 7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine?
7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine has a molecular weight of 412.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine is sourced from PubChem (CID 161155857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).