1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile

C22H17Cl2N5O — CID 146317001

IUPAC1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c2n(Cc3ccc(CCl)nc3)cccc-2n(Cc2ccc(CCl)nc2)c1=O
InChIInChI=1S/C22H17Cl2N5O/c23-8-17-5-3-15(11-26-17)13-28-7-1-2-20-21(28)19(10-25)22(30)29(20)14-16-4-6-18(9-24)27-12-16/h1-7,11-12H,8-9,13-14H2
InChIKeyWXHCGIQAAISHRE-UHFFFAOYSA-N
MW438.32 g/mol
LogP3.99
Rot. Bonds6

About 1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile

1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 146317001) has the molecular formula C22H17Cl2N5O and a molecular weight of 438.32 g/mol. Its IUPAC name is 1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile
PubChem CID146317001
Molecular FormulaC22H17Cl2N5O
Molecular Weight438.32 g/mol
Exact Mass437.08
IUPAC Name1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c2n(Cc3ccc(CCl)nc3)cccc-2n(Cc2ccc(CCl)nc2)c1=O
InChIInChI=1S/C22H17Cl2N5O/c23-8-17-5-3-15(11-26-17)13-28-7-1-2-20-21(28)19(10-25)22(30)29(20)14-16-4-6-18(9-24)27-12-16/h1-7,11-12H,8-9,13-14H2
InChIKeyWXHCGIQAAISHRE-UHFFFAOYSA-N
XLogP3.99
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile (CID 146317001) is 1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile is N#Cc1c2n(Cc3ccc(CCl)nc3)cccc-2n(Cc2ccc(CCl)nc2)c1=O.
What is the InChIKey of 1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile?
The InChIKey is WXHCGIQAAISHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5O/c23-8-17-5-3-15(11-26-17)13-28-7-1-2-20-21(28)19(10-25)22(30)29(20)14-16-4-6-18(9-24)27-12-16/h1-7,11-12H,8-9,13-14H2.
What are the key properties of 1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile?
1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 438.32 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[[6-(chloromethyl)-3-pyridinyl]methyl]-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 146317001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).