3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C23H21N9 — CID 70833156

IUPAC3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC([C@H]1CCN(c2ccc3cc[nH]c3n2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C23H21N9/c24-7-3-19(16-6-10-31(12-16)20-2-1-15-4-8-25-22(15)30-20)32-13-17(11-29-32)21-18-5-9-26-23(18)28-14-27-21/h1-2,4-5,8-9,11,13-14,16,19H,3,6,10,12H2,(H,25,30)(H,26,27,28)/t16-,19?/m0/s1
InChIKeyKPQPIOINKSAGRI-UCFFOFKASA-N
MW423.48 g/mol
LogP3.68
Rot. Bonds5

About 3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 70833156) has the molecular formula C23H21N9 and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID70833156
Molecular FormulaC23H21N9
Molecular Weight423.48 g/mol
Exact Mass423.19
IUPAC Name3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC([C@H]1CCN(c2ccc3cc[nH]c3n2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C23H21N9/c24-7-3-19(16-6-10-31(12-16)20-2-1-15-4-8-25-22(15)30-20)32-13-17(11-29-32)21-18-5-9-26-23(18)28-14-27-21/h1-2,4-5,8-9,11,13-14,16,19H,3,6,10,12H2,(H,25,30)(H,26,27,28)/t16-,19?/m0/s1
InChIKeyKPQPIOINKSAGRI-UCFFOFKASA-N
XLogP3.68
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 70833156) is 3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CCC([C@H]1CCN(c2ccc3cc[nH]c3n2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is KPQPIOINKSAGRI-UCFFOFKASA-N. The full InChI is InChI=1S/C23H21N9/c24-7-3-19(16-6-10-31(12-16)20-2-1-15-4-8-25-22(15)30-20)32-13-17(11-29-32)21-18-5-9-26-23(18)28-14-27-21/h1-2,4-5,8-9,11,13-14,16,19H,3,6,10,12H2,(H,25,30)(H,26,27,28)/t16-,19?/m0/s1.
What are the key properties of 3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 423.48 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 70833156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).