4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C22H27N5O — CID 155757131

IUPAC4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C22H27N5O/c1-15-12-17(9-11-27(15)14-16-6-4-3-5-7-16)26-20-18-8-10-24-21(18)25-13-19(20)22(28)23-2/h3-8,10,13,15,17H,9,11-12,14H2,1-2H3,(H,23,28)(H2,24,25,26)/t15-,17+/m0/s1
InChIKeyBDHMNSRVYVHWEZ-DOTOQJQBSA-N
MW377.49 g/mol
LogP3.39
Rot. Bonds5

About 4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 155757131) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID155757131
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C22H27N5O/c1-15-12-17(9-11-27(15)14-16-6-4-3-5-7-16)26-20-18-8-10-24-21(18)25-13-19(20)22(28)23-2/h3-8,10,13,15,17H,9,11-12,14H2,1-2H3,(H,23,28)(H2,24,25,26)/t15-,17+/m0/s1
InChIKeyBDHMNSRVYVHWEZ-DOTOQJQBSA-N
XLogP3.39
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 155757131) is 4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccccc2)[C@@H](C)C1.
What is the InChIKey of 4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is BDHMNSRVYVHWEZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15-12-17(9-11-27(15)14-16-6-4-3-5-7-16)26-20-18-8-10-24-21(18)25-13-19(20)22(28)23-2/h3-8,10,13,15,17H,9,11-12,14H2,1-2H3,(H,23,28)(H2,24,25,26)/t15-,17+/m0/s1.
What are the key properties of 4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155757131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).