3-[(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]propanamide

C26H32N8O — CID 138686401

IUPAC3-[(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]propanamide
SMILESCc1c(-c2[nH]c3ccc(N4C[C@H]5C[C@@H]4CN5CCC(N)=O)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C26H32N8O/c1-14(2)23-24(19-12-34-26(28-13-29-34)16(4)15(19)3)30-20-5-6-22(31-25(20)23)33-11-17-9-18(33)10-32(17)8-7-21(27)35/h5-6,12-14,17-18,30H,7-11H2,1-4H3,(H2,27,35)/t17-,18-/m1/s1
InChIKeyGQPOPGRPKRMWDR-QZTJIDSGSA-N
MW472.60 g/mol
LogP3.15
Rot. Bonds6

About 3-[(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]propanamide

3-[(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]propanamide (PubChem CID 138686401) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 3-[(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]propanamide.

Molecular Properties

Compound Name3-[(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]propanamide
PubChem CID138686401
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name3-[(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]propanamide
SMILESCc1c(-c2[nH]c3ccc(N4C[C@H]5C[C@@H]4CN5CCC(N)=O)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C26H32N8O/c1-14(2)23-24(19-12-34-26(28-13-29-34)16(4)15(19)3)30-20-5-6-22(31-25(20)23)33-11-17-9-18(33)10-32(17)8-7-21(27)35/h5-6,12-14,17-18,30H,7-11H2,1-4H3,(H2,27,35)/t17-,18-/m1/s1
InChIKeyGQPOPGRPKRMWDR-QZTJIDSGSA-N
XLogP3.15
TPSA108.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(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]propanamide?
The IUPAC name of 3-[(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]propanamide (CID 138686401) is 3-[(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]propanamide.
What is the SMILES notation for 3-[(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]propanamide?
The canonical SMILES for 3-[(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]propanamide is Cc1c(-c2[nH]c3ccc(N4C[C@H]5C[C@@H]4CN5CCC(N)=O)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 3-[(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]propanamide?
The InChIKey is GQPOPGRPKRMWDR-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H32N8O/c1-14(2)23-24(19-12-34-26(28-13-29-34)16(4)15(19)3)30-20-5-6-22(31-25(20)23)33-11-17-9-18(33)10-32(17)8-7-21(27)35/h5-6,12-14,17-18,30H,7-11H2,1-4H3,(H2,27,35)/t17-,18-/m1/s1.
What are the key properties of 3-[(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]propanamide?
3-[(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]propanamide has a molecular weight of 472.60 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]propanamide is sourced from PubChem (CID 138686401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).