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

C22H26ClN5O — CID 155757100

IUPAC4-[[(2S,4S)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCN(Cc2ccc(Cl)cc2)[C@@H](C)C1
InChIInChI=1S/C22H26ClN5O/c1-14-11-17(8-10-28(14)13-15-3-5-16(23)6-4-15)27-20-18-7-9-25-21(18)26-12-19(20)22(29)24-2/h3-7,9,12,14,17H,8,10-11,13H2,1-2H3,(H,24,29)(H2,25,26,27)/t14-,17-/m0/s1
InChIKeyZAVSMABHFLBCSH-YOEHRIQHSA-N
MW411.94 g/mol
LogP4.04
Rot. Bonds5

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

4-[[(2S,4S)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 155757100) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID155757100
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name4-[[(2S,4S)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCN(Cc2ccc(Cl)cc2)[C@@H](C)C1
InChIInChI=1S/C22H26ClN5O/c1-14-11-17(8-10-28(14)13-15-3-5-16(23)6-4-15)27-20-18-7-9-25-21(18)26-12-19(20)22(29)24-2/h3-7,9,12,14,17H,8,10-11,13H2,1-2H3,(H,24,29)(H2,25,26,27)/t14-,17-/m0/s1
InChIKeyZAVSMABHFLBCSH-YOEHRIQHSA-N
XLogP4.04
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(2S,4S)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 155757100) is 4-[[(2S,4S)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[(2S,4S)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(2S,4S)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCN(Cc2ccc(Cl)cc2)[C@@H](C)C1.
What is the InChIKey of 4-[[(2S,4S)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is ZAVSMABHFLBCSH-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-14-11-17(8-10-28(14)13-15-3-5-16(23)6-4-15)27-20-18-7-9-25-21(18)26-12-19(20)22(29)24-2/h3-7,9,12,14,17H,8,10-11,13H2,1-2H3,(H,24,29)(H2,25,26,27)/t14-,17-/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[(2S,4S)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 411.94 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155757100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).