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

C18H19N7OS — CID 155253845

IUPAC3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@H]1C[C@@H](Nc2c(-c3nncs3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
InChIInChI=1S/C18H19N7OS/c1-11-6-12(9-25(8-11)15(26)2-4-19)23-16-13-3-5-20-17(13)21-7-14(16)18-24-22-10-27-18/h3,5,7,10-12H,2,6,8-9H2,1H3,(H2,20,21,23)/t11-,12+/m0/s1
InChIKeyGZFLOUKFUNNQBV-NWDGAFQWSA-N
MW381.47 g/mol
LogP2.64
Rot. Bonds4

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

3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155253845) has the molecular formula C18H19N7OS and a molecular weight of 381.47 g/mol. Its IUPAC name is 3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID155253845
Molecular FormulaC18H19N7OS
Molecular Weight381.47 g/mol
Exact Mass381.14
IUPAC Name3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@H]1C[C@@H](Nc2c(-c3nncs3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
InChIInChI=1S/C18H19N7OS/c1-11-6-12(9-25(8-11)15(26)2-4-19)23-16-13-3-5-20-17(13)21-7-14(16)18-24-22-10-27-18/h3,5,7,10-12H,2,6,8-9H2,1H3,(H2,20,21,23)/t11-,12+/m0/s1
InChIKeyGZFLOUKFUNNQBV-NWDGAFQWSA-N
XLogP2.64
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155253845) is 3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is C[C@H]1C[C@@H](Nc2c(-c3nncs3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is GZFLOUKFUNNQBV-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H19N7OS/c1-11-6-12(9-25(8-11)15(26)2-4-19)23-16-13-3-5-20-17(13)21-7-14(16)18-24-22-10-27-18/h3,5,7,10-12H,2,6,8-9H2,1H3,(H2,20,21,23)/t11-,12+/m0/s1.
What are the key properties of 3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 381.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155253845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).