4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C22H27N5O2 — CID 142753457

IUPAC4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(OC)c2)CC1
InChIInChI=1S/C22H27N5O2/c1-23-22(28)19-13-25-21-18(6-9-24-21)20(19)26-16-7-10-27(11-8-16)14-15-4-3-5-17(12-15)29-2/h3-6,9,12-13,16H,7-8,10-11,14H2,1-2H3,(H,23,28)(H2,24,25,26)
InChIKeyDGJWTXBZPXDBJJ-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.01
Rot. Bonds6

About 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 142753457) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID142753457
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(OC)c2)CC1
InChIInChI=1S/C22H27N5O2/c1-23-22(28)19-13-25-21-18(6-9-24-21)20(19)26-16-7-10-27(11-8-16)14-15-4-3-5-17(12-15)29-2/h3-6,9,12-13,16H,7-8,10-11,14H2,1-2H3,(H,23,28)(H2,24,25,26)
InChIKeyDGJWTXBZPXDBJJ-UHFFFAOYSA-N
XLogP3.01
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 142753457) is 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(OC)c2)CC1.
What is the InChIKey of 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is DGJWTXBZPXDBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-23-22(28)19-13-25-21-18(6-9-24-21)20(19)26-16-7-10-27(11-8-16)14-15-4-3-5-17(12-15)29-2/h3-6,9,12-13,16H,7-8,10-11,14H2,1-2H3,(H,23,28)(H2,24,25,26).
What are the key properties of 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 142753457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).