[(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C27H31N5O2 — CID 149052050

IUPAC[(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESNCCN1CN(c2ccc(-c3ccc4occc4c3)cc2)C(C[C@@H]2CCN(C(=O)C3CC3)C2)=N1
InChIInChI=1S/C27H31N5O2/c28-11-13-31-18-32(26(29-31)15-19-9-12-30(17-19)27(33)21-1-2-21)24-6-3-20(4-7-24)22-5-8-25-23(16-22)10-14-34-25/h3-8,10,14,16,19,21H,1-2,9,11-13,15,17-18,28H2/t19-/m0/s1
InChIKeyQJZYYTDGXQHHOH-IBGZPJMESA-N
MW457.58 g/mol
LogP4.10
Rot. Bonds7

About [(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 149052050) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is [(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID149052050
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name[(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESNCCN1CN(c2ccc(-c3ccc4occc4c3)cc2)C(C[C@@H]2CCN(C(=O)C3CC3)C2)=N1
InChIInChI=1S/C27H31N5O2/c28-11-13-31-18-32(26(29-31)15-19-9-12-30(17-19)27(33)21-1-2-21)24-6-3-20(4-7-24)22-5-8-25-23(16-22)10-14-34-25/h3-8,10,14,16,19,21H,1-2,9,11-13,15,17-18,28H2/t19-/m0/s1
InChIKeyQJZYYTDGXQHHOH-IBGZPJMESA-N
XLogP4.10
TPSA78.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376285
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376849
5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 56941348
4-[4-(1-benzofuran-5-yl)-2-hydroxyphenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444216
N-[4-(1-benzofuran-5-yl)phenyl]-2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 71276775
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
CID 174667674
[3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 75983899
[(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 89183393
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579551
N-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 78047403
4-[4-(1-benzofuran-5-yl)-5-chloro-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444220
3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56940910

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 149052050) is [(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is NCCN1CN(c2ccc(-c3ccc4occc4c3)cc2)C(C[C@@H]2CCN(C(=O)C3CC3)C2)=N1.
What is the InChIKey of [(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is QJZYYTDGXQHHOH-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N5O2/c28-11-13-31-18-32(26(29-31)15-19-9-12-30(17-19)27(33)21-1-2-21)24-6-3-20(4-7-24)22-5-8-25-23(16-22)10-14-34-25/h3-8,10,14,16,19,21H,1-2,9,11-13,15,17-18,28H2/t19-/m0/s1.
What are the key properties of [(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 457.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 149052050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).