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

C23H29N5O2 — CID 155757108

IUPAC4-[[(2S,4R)-1-[(3-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(OC)c2)[C@@H](C)C1
InChIInChI=1S/C23H29N5O2/c1-15-11-17(8-10-28(15)14-16-5-4-6-18(12-16)30-3)27-21-19-7-9-25-22(19)26-13-20(21)23(29)24-2/h4-7,9,12-13,15,17H,8,10-11,14H2,1-3H3,(H,24,29)(H2,25,26,27)/t15-,17+/m0/s1
InChIKeyJUDOWCMPQBMECF-DOTOQJQBSA-N
MW407.52 g/mol
LogP3.40
Rot. Bonds6

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

4-[[(2S,4R)-1-[(3-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 155757108) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[[(2S,4R)-1-[(3-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(2S,4R)-1-[(3-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID155757108
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name4-[[(2S,4R)-1-[(3-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(OC)c2)[C@@H](C)C1
InChIInChI=1S/C23H29N5O2/c1-15-11-17(8-10-28(15)14-16-5-4-6-18(12-16)30-3)27-21-19-7-9-25-22(19)26-13-20(21)23(29)24-2/h4-7,9,12-13,15,17H,8,10-11,14H2,1-3H3,(H,24,29)(H2,25,26,27)/t15-,17+/m0/s1
InChIKeyJUDOWCMPQBMECF-DOTOQJQBSA-N
XLogP3.40
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-1-[(3-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(2S,4R)-1-[(3-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 155757108) is 4-[[(2S,4R)-1-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(2S,4R)-1-[(3-methoxyphenyl)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(Cc2cccc(OC)c2)[C@@H](C)C1.
What is the InChIKey of 4-[[(2S,4R)-1-[(3-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is JUDOWCMPQBMECF-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-15-11-17(8-10-28(15)14-16-5-4-6-18(12-16)30-3)27-21-19-7-9-25-22(19)26-13-20(21)23(29)24-2/h4-7,9,12-13,15,17H,8,10-11,14H2,1-3H3,(H,24,29)(H2,25,26,27)/t15-,17+/m0/s1.
What are the key properties of 4-[[(2S,4R)-1-[(3-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[(2S,4R)-1-[(3-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-1-[(3-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155757108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).