(3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide

C20H23N5O — CID 128987078

IUPAC(3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)NCc1nc2ncccc2[nH]1
InChIInChI=1S/C20H23N5O/c1-14-11-25(12-15-6-3-2-4-7-15)13-16(14)20(26)22-10-18-23-17-8-5-9-21-19(17)24-18/h2-9,14,16H,10-13H2,1H3,(H,22,26)(H,21,23,24)/t14-,16-/m1/s1
InChIKeyXXEQKCQNIHGXSG-GDBMZVCRSA-N
MW349.44 g/mol
LogP2.34
Rot. Bonds5

About (3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide (PubChem CID 128987078) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide
PubChem CID128987078
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name(3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)NCc1nc2ncccc2[nH]1
InChIInChI=1S/C20H23N5O/c1-14-11-25(12-15-6-3-2-4-7-15)13-16(14)20(26)22-10-18-23-17-8-5-9-21-19(17)24-18/h2-9,14,16H,10-13H2,1H3,(H,22,26)(H,21,23,24)/t14-,16-/m1/s1
InChIKeyXXEQKCQNIHGXSG-GDBMZVCRSA-N
XLogP2.34
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidine-2-carboxamide
CID 124620835
N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]benzamide
CID 99791327
(3S,4S)-1-benzyl-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide
CID 128984998
1-benzyl-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 23062043
2-(1-benzylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine
CID 141272197
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
CID 69456850
(1S,2R,13S,14S,17R,18S)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
CID 69461654
1-benzyl-4-methyl-N-(1,2-thiazol-4-yl)pyrrolidine-3-carboxamide
CID 166256732
(3S,4S)-1-benzyl-N-(1,3-dimethylpyrazol-4-yl)-4-methylpyrrolidine-3-carboxamide
CID 128984584
(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide
CID 128980173
N-(1H-benzimidazol-2-ylmethyl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 78769860
(3R,4R)-4-benzoyl-1-benzyl-N-ethylpyrrolidine-3-carboxamide
CID 92592724

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide (CID 128987078) is (3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide is C[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)NCc1nc2ncccc2[nH]1.
What is the InChIKey of (3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide?
The InChIKey is XXEQKCQNIHGXSG-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H23N5O/c1-14-11-25(12-15-6-3-2-4-7-15)13-16(14)20(26)22-10-18-23-17-8-5-9-21-19(17)24-18/h2-9,14,16H,10-13H2,1H3,(H,22,26)(H,21,23,24)/t14-,16-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128987078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).