5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile

C19H18ClN5 — CID 172571032

IUPAC5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile
SMILESCC1CNCCN1c1ccc(-c2cc3c(Cl)ccnc3[nH]2)cc1C#N
InChIInChI=1S/C19H18ClN5/c1-12-11-22-6-7-25(12)18-3-2-13(8-14(18)10-21)17-9-15-16(20)4-5-23-19(15)24-17/h2-5,8-9,12,22H,6-7,11H2,1H3,(H,23,24)
InChIKeyXTHHPBUAKQUWMX-UHFFFAOYSA-N
MW351.84 g/mol
LogP3.55
Rot. Bonds2

About 5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile

5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile (PubChem CID 172571032) has the molecular formula C19H18ClN5 and a molecular weight of 351.84 g/mol. Its IUPAC name is 5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile
PubChem CID172571032
Molecular FormulaC19H18ClN5
Molecular Weight351.84 g/mol
Exact Mass351.13
IUPAC Name5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile
SMILESCC1CNCCN1c1ccc(-c2cc3c(Cl)ccnc3[nH]2)cc1C#N
InChIInChI=1S/C19H18ClN5/c1-12-11-22-6-7-25(12)18-3-2-13(8-14(18)10-21)17-9-15-16(20)4-5-23-19(15)24-17/h2-5,8-9,12,22H,6-7,11H2,1H3,(H,23,24)
InChIKeyXTHHPBUAKQUWMX-UHFFFAOYSA-N
XLogP3.55
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile?
The IUPAC name of 5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile (CID 172571032) is 5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile is CC1CNCCN1c1ccc(-c2cc3c(Cl)ccnc3[nH]2)cc1C#N.
What is the InChIKey of 5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile?
The InChIKey is XTHHPBUAKQUWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5/c1-12-11-22-6-7-25(12)18-3-2-13(8-14(18)10-21)17-9-15-16(20)4-5-23-19(15)24-17/h2-5,8-9,12,22H,6-7,11H2,1H3,(H,23,24).
What are the key properties of 5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile?
5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile has a molecular weight of 351.84 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 172571032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).