2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile

C25H28N8 — CID 138687131

IUPAC2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile
SMILESCc1c(-c2[nH]c3ccc(N4C[C@H]5C[C@@H]4CN5CC#N)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C25H28N8/c1-14(2)22-23(19-12-33-25(27-13-28-33)16(4)15(19)3)29-20-5-6-21(30-24(20)22)32-11-17-9-18(32)10-31(17)8-7-26/h5-6,12-14,17-18,29H,8-11H2,1-4H3/t17-,18-/m1/s1
InChIKeyPZSINKKQONCMKR-QZTJIDSGSA-N
MW440.56 g/mol
LogP3.80
Rot. Bonds4

About 2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile

2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile (PubChem CID 138687131) has the molecular formula C25H28N8 and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile
PubChem CID138687131
Molecular FormulaC25H28N8
Molecular Weight440.56 g/mol
Exact Mass440.24
IUPAC Name2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile
SMILESCc1c(-c2[nH]c3ccc(N4C[C@H]5C[C@@H]4CN5CC#N)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C25H28N8/c1-14(2)22-23(19-12-33-25(27-13-28-33)16(4)15(19)3)29-20-5-6-21(30-24(20)22)32-11-17-9-18(32)10-31(17)8-7-26/h5-6,12-14,17-18,29H,8-11H2,1-4H3/t17-,18-/m1/s1
InChIKeyPZSINKKQONCMKR-QZTJIDSGSA-N
XLogP3.80
TPSA89.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile?
The IUPAC name of 2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile (CID 138687131) is 2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile?
The canonical SMILES for 2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile is Cc1c(-c2[nH]c3ccc(N4C[C@H]5C[C@@H]4CN5CC#N)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile?
The InChIKey is PZSINKKQONCMKR-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H28N8/c1-14(2)22-23(19-12-33-25(27-13-28-33)16(4)15(19)3)29-20-5-6-21(30-24(20)22)32-11-17-9-18(32)10-31(17)8-7-26/h5-6,12-14,17-18,29H,8-11H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of 2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile?
2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile has a molecular weight of 440.56 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetonitrile is sourced from PubChem (CID 138687131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).