methyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate

C27H34N8O2 — CID 138686652

IUPACmethyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C2CN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)C2)CC1
InChIInChI=1S/C27H34N8O2/c1-16(2)23-24(20-14-35-26(28-15-29-35)18(4)17(20)3)30-21-6-7-22(31-25(21)23)34-12-19(13-34)32-8-10-33(11-9-32)27(36)37-5/h6-7,14-16,19,30H,8-13H2,1-5H3
InChIKeyMZRVNDWMZQVMLR-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.59
Rot. Bonds4

About methyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate

methyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate (PubChem CID 138686652) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is methyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate
PubChem CID138686652
Molecular FormulaC27H34N8O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC Namemethyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C2CN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)C2)CC1
InChIInChI=1S/C27H34N8O2/c1-16(2)23-24(20-14-35-26(28-15-29-35)18(4)17(20)3)30-21-6-7-22(31-25(21)23)34-12-19(13-34)32-8-10-33(11-9-32)27(36)37-5/h6-7,14-16,19,30H,8-13H2,1-5H3
InChIKeyMZRVNDWMZQVMLR-UHFFFAOYSA-N
XLogP3.59
TPSA94.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate (CID 138686652) is methyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate is COC(=O)N1CCN(C2CN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)C2)CC1.
What is the InChIKey of methyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate?
The InChIKey is MZRVNDWMZQVMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-16(2)23-24(20-14-35-26(28-15-29-35)18(4)17(20)3)30-21-6-7-22(31-25(21)23)34-12-19(13-34)32-8-10-33(11-9-32)27(36)37-5/h6-7,14-16,19,30H,8-13H2,1-5H3.
What are the key properties of methyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate?
methyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate has a molecular weight of 502.62 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[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]azetidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138686652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).