2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine

C38H44BClN8O2 — CID 161293202

IUPAC2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine
SMILESC1=Cc2cc(-c3nccnc3N3CCCC3)cnc2C1.CC1(C)OB(c2cnc3c(c2)C=CC3)OC1(C)C.Clc1nccnc1N1CCCC1
InChIInChI=1S/C16H16N4.C14H18BNO2.C8H10ClN3/c1-2-9-20(8-1)16-15(17-6-7-18-16)13-10-12-4-3-5-14(12)19-11-13;1-13(2)14(3,4)18-15(17-13)11-8-10-6-5-7-12(10)16-9-11;9-7-8(11-4-3-10-7)12-5-1-2-6-12/h3-4,6-7,10-11H,1-2,5,8-9H2;5-6,8-9H,7H2,1-4H3;3-4H,1-2,5-6H2
InChIKeyVGQAREBONDRCDA-UHFFFAOYSA-N
MW691.09 g/mol
LogP6.39
Rot. Bonds4

About 2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine

2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine (PubChem CID 161293202) has the molecular formula C38H44BClN8O2 and a molecular weight of 691.09 g/mol. Its IUPAC name is 2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine
PubChem CID161293202
Molecular FormulaC38H44BClN8O2
Molecular Weight691.09 g/mol
Exact Mass690.34
IUPAC Name2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine
SMILESC1=Cc2cc(-c3nccnc3N3CCCC3)cnc2C1.CC1(C)OB(c2cnc3c(c2)C=CC3)OC1(C)C.Clc1nccnc1N1CCCC1
InChIInChI=1S/C16H16N4.C14H18BNO2.C8H10ClN3/c1-2-9-20(8-1)16-15(17-6-7-18-16)13-10-12-4-3-5-14(12)19-11-13;1-13(2)14(3,4)18-15(17-13)11-8-10-6-5-7-12(10)16-9-11;9-7-8(11-4-3-10-7)12-5-1-2-6-12/h3-4,6-7,10-11H,1-2,5,8-9H2;5-6,8-9H,7H2,1-4H3;3-4H,1-2,5-6H2
InChIKeyVGQAREBONDRCDA-UHFFFAOYSA-N
XLogP6.39
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.09
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine?
The IUPAC name of 2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine (CID 161293202) is 2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine.
What is the SMILES notation for 2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine?
The canonical SMILES for 2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine is C1=Cc2cc(-c3nccnc3N3CCCC3)cnc2C1.CC1(C)OB(c2cnc3c(c2)C=CC3)OC1(C)C.Clc1nccnc1N1CCCC1.
What is the InChIKey of 2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine?
The InChIKey is VGQAREBONDRCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4.C14H18BNO2.C8H10ClN3/c1-2-9-20(8-1)16-15(17-6-7-18-16)13-10-12-4-3-5-14(12)19-11-13;1-13(2)14(3,4)18-15(17-13)11-8-10-6-5-7-12(10)16-9-11;9-7-8(11-4-3-10-7)12-5-1-2-6-12/h3-4,6-7,10-11H,1-2,5,8-9H2;5-6,8-9H,7H2,1-4H3;3-4H,1-2,5-6H2.
What are the key properties of 2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine?
2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine has a molecular weight of 691.09 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-pyrrolidin-1-ylpyrazine;3-(3-pyrrolidin-1-ylpyrazin-2-yl)-7H-cyclopenta[b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine is sourced from PubChem (CID 161293202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).