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

C22H26ClN5O — CID 155757126

IUPAC4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1NCC1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H26ClN5O/c1-24-22(29)19-13-27-21-18(5-8-25-21)20(19)26-12-15-6-9-28(10-7-15)14-16-3-2-4-17(23)11-16/h2-5,8,11,13,15H,6-7,9-10,12,14H2,1H3,(H,24,29)(H2,25,26,27)
InChIKeyFXEYRDDVRBKXEF-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.90
Rot. Bonds6

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

4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 155757126) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID155757126
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1NCC1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H26ClN5O/c1-24-22(29)19-13-27-21-18(5-8-25-21)20(19)26-12-15-6-9-28(10-7-15)14-16-3-2-4-17(23)11-16/h2-5,8,11,13,15H,6-7,9-10,12,14H2,1H3,(H,24,29)(H2,25,26,27)
InChIKeyFXEYRDDVRBKXEF-UHFFFAOYSA-N
XLogP3.90
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 155757126) is 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]ccc2c1NCC1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is FXEYRDDVRBKXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-24-22(29)19-13-27-21-18(5-8-25-21)20(19)26-12-15-6-9-28(10-7-15)14-16-3-2-4-17(23)11-16/h2-5,8,11,13,15H,6-7,9-10,12,14H2,1H3,(H,24,29)(H2,25,26,27).
What are the key properties of 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 411.94 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155757126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).