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

C21H22N6O — CID 155254054

IUPAC3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1cccc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n1
InChIInChI=1S/C21H22N6O/c1-14-4-2-6-18(25-14)17-12-24-21-16(8-10-23-21)20(17)26-15-5-3-11-27(13-15)19(28)7-9-22/h2,4,6,8,10,12,15H,3,5,7,11,13H2,1H3,(H2,23,24,26)/t15-/m1/s1
InChIKeyDWYUNPKGHICOGT-OAHLLOKOSA-N
MW374.45 g/mol
LogP3.25
Rot. Bonds4

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

3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155254054) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID155254054
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1cccc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n1
InChIInChI=1S/C21H22N6O/c1-14-4-2-6-18(25-14)17-12-24-21-16(8-10-23-21)20(17)26-15-5-3-11-27(13-15)19(28)7-9-22/h2,4,6,8,10,12,15H,3,5,7,11,13H2,1H3,(H2,23,24,26)/t15-/m1/s1
InChIKeyDWYUNPKGHICOGT-OAHLLOKOSA-N
XLogP3.25
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155254054) is 3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cc1cccc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n1.
What is the InChIKey of 3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is DWYUNPKGHICOGT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N6O/c1-14-4-2-6-18(25-14)17-12-24-21-16(8-10-23-21)20(17)26-15-5-3-11-27(13-15)19(28)7-9-22/h2,4,6,8,10,12,15H,3,5,7,11,13H2,1H3,(H2,23,24,26)/t15-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 374.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155254054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).