(3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine

C21H27N5 — CID 97090440

IUPAC(3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine
SMILESCC1(C)C[C@@H](NCCc2nnc3ccccn23)CN1Cc1ccccc1
InChIInChI=1S/C21H27N5/c1-21(2)14-18(16-25(21)15-17-8-4-3-5-9-17)22-12-11-20-24-23-19-10-6-7-13-26(19)20/h3-10,13,18,22H,11-12,14-16H2,1-2H3/t18-/m1/s1
InChIKeyRRDMWAMOHPJEQX-GOSISDBHSA-N
MW349.48 g/mol
LogP2.91
Rot. Bonds6

About (3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine

(3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine (PubChem CID 97090440) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is (3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine
PubChem CID97090440
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name(3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine
SMILESCC1(C)C[C@@H](NCCc2nnc3ccccn23)CN1Cc1ccccc1
InChIInChI=1S/C21H27N5/c1-21(2)14-18(16-25(21)15-17-8-4-3-5-9-17)22-12-11-20-24-23-19-10-6-7-13-26(19)20/h3-10,13,18,22H,11-12,14-16H2,1-2H3/t18-/m1/s1
InChIKeyRRDMWAMOHPJEQX-GOSISDBHSA-N
XLogP2.91
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclohexan-1-amine
CID 28656296
N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thiolan-3-amine
CID 43181741
4-propyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclohexan-1-amine
CID 28656471
N-[(3-methylphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 28656281
1-(5-methylfuran-2-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine
CID 43203680
1-benzyl-N,2,2-trimethylpiperidin-4-amine
CID 117020178
2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid
CID 115352247
(4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96576671
(4S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96576672
1-(5-bromofuran-2-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine
CID 104652141
2,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclohexan-1-amine
CID 64775364
4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentan-2-amine
CID 43203669

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine (CID 97090440) is (3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine is CC1(C)C[C@@H](NCCc2nnc3ccccn23)CN1Cc1ccccc1.
What is the InChIKey of (3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine?
The InChIKey is RRDMWAMOHPJEQX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N5/c1-21(2)14-18(16-25(21)15-17-8-4-3-5-9-17)22-12-11-20-24-23-19-10-6-7-13-26(19)20/h3-10,13,18,22H,11-12,14-16H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine?
(3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine has a molecular weight of 349.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-5,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 97090440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).