2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile

C21H21N7O — CID 172553579

IUPAC2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc2c(C#N)c(N)n(-c3c(C)ccc4[nH]ncc34)c2nc1O[C@H]1CCNC1
InChIInChI=1S/C21H21N7O/c1-11-3-4-17-16(10-25-27-17)18(11)28-19(23)15(8-22)14-7-12(2)21(26-20(14)28)29-13-5-6-24-9-13/h3-4,7,10,13,24H,5-6,9,23H2,1-2H3,(H,25,27)/t13-/m0/s1
InChIKeyWDKLZDHZEITKTR-ZDUSSCGKSA-N
MW387.45 g/mol
LogP2.71
Rot. Bonds3

About 2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile

2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 172553579) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID172553579
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc2c(C#N)c(N)n(-c3c(C)ccc4[nH]ncc34)c2nc1O[C@H]1CCNC1
InChIInChI=1S/C21H21N7O/c1-11-3-4-17-16(10-25-27-17)18(11)28-19(23)15(8-22)14-7-12(2)21(26-20(14)28)29-13-5-6-24-9-13/h3-4,7,10,13,24H,5-6,9,23H2,1-2H3,(H,25,27)/t13-/m0/s1
InChIKeyWDKLZDHZEITKTR-ZDUSSCGKSA-N
XLogP2.71
TPSA117.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile (CID 172553579) is 2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1cc2c(C#N)c(N)n(-c3c(C)ccc4[nH]ncc34)c2nc1O[C@H]1CCNC1.
What is the InChIKey of 2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is WDKLZDHZEITKTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N7O/c1-11-3-4-17-16(10-25-27-17)18(11)28-19(23)15(8-22)14-7-12(2)21(26-20(14)28)29-13-5-6-24-9-13/h3-4,7,10,13,24H,5-6,9,23H2,1-2H3,(H,25,27)/t13-/m0/s1.
What are the key properties of 2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile?
2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 387.45 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methyl-1-(5-methyl-1H-indazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]oxypyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 172553579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).