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

C19H21N7O — CID 155254129

IUPAC3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCn1ccnc1-c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C19H21N7O/c1-25-10-8-22-19(25)15-11-23-18-14(5-7-21-18)17(15)24-13-3-2-9-26(12-13)16(27)4-6-20/h5,7-8,10-11,13H,2-4,9,12H2,1H3,(H2,21,23,24)/t13-/m1/s1
InChIKeyPHGXIKHWZYFOMT-CYBMUJFWSA-N
MW363.43 g/mol
LogP2.28
Rot. Bonds4

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

3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155254129) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID155254129
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCn1ccnc1-c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C19H21N7O/c1-25-10-8-22-19(25)15-11-23-18-14(5-7-21-18)17(15)24-13-3-2-9-26(12-13)16(27)4-6-20/h5,7-8,10-11,13H,2-4,9,12H2,1H3,(H2,21,23,24)/t13-/m1/s1
InChIKeyPHGXIKHWZYFOMT-CYBMUJFWSA-N
XLogP2.28
TPSA102.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155254129) is 3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cn1ccnc1-c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is PHGXIKHWZYFOMT-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N7O/c1-25-10-8-22-19(25)15-11-23-18-14(5-7-21-18)17(15)24-13-3-2-9-26(12-13)16(27)4-6-20/h5,7-8,10-11,13H,2-4,9,12H2,1H3,(H2,21,23,24)/t13-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 363.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155254129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).