3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

C22H24N6O2 — CID 155253927

IUPAC3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@H]1C[C@@H](Nc2c(-c3cccc(CO)n3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
InChIInChI=1S/C22H24N6O2/c1-14-9-16(12-28(11-14)20(30)5-7-23)27-21-17-6-8-24-22(17)25-10-18(21)19-4-2-3-15(13-29)26-19/h2-4,6,8,10,14,16,29H,5,9,11-13H2,1H3,(H2,24,25,27)/t14-,16+/m0/s1
InChIKeyMOFXHDKJCFJVST-GOEBONIOSA-N
MW404.47 g/mol
LogP2.68
Rot. Bonds5

About 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155253927) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
PubChem CID155253927
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@H]1C[C@@H](Nc2c(-c3cccc(CO)n3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
InChIInChI=1S/C22H24N6O2/c1-14-9-16(12-28(11-14)20(30)5-7-23)27-21-17-6-8-24-22(17)25-10-18(21)19-4-2-3-15(13-29)26-19/h2-4,6,8,10,14,16,29H,5,9,11-13H2,1H3,(H2,24,25,27)/t14-,16+/m0/s1
InChIKeyMOFXHDKJCFJVST-GOEBONIOSA-N
XLogP2.68
TPSA117.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 155253927) is 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is C[C@H]1C[C@@H](Nc2c(-c3cccc(CO)n3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is MOFXHDKJCFJVST-GOEBONIOSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14-9-16(12-28(11-14)20(30)5-7-23)27-21-17-6-8-24-22(17)25-10-18(21)19-4-2-3-15(13-29)26-19/h2-4,6,8,10,14,16,29H,5,9,11-13H2,1H3,(H2,24,25,27)/t14-,16+/m0/s1.
What are the key properties of 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 404.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155253927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).