N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide

C22H22ClN7O2 — CID 59085714

IUPACN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide
SMILESCc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cnc2[nH]cc(Cl)c2c1
InChIInChI=1S/C22H22ClN7O2/c1-14-9-27-21(25-7-5-16-4-2-3-6-24-16)22(32)30(14)13-19(31)26-10-15-8-17-18(23)12-29-20(17)28-11-15/h2-4,6,8-9,11-12H,5,7,10,13H2,1H3,(H,25,27)(H,26,31)(H,28,29)
InChIKeyJTLWTPGFPCYIRE-UHFFFAOYSA-N
MW451.92 g/mol
LogP2.45
Rot. Bonds8

About N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide

N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide (PubChem CID 59085714) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide
PubChem CID59085714
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide
SMILESCc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cnc2[nH]cc(Cl)c2c1
InChIInChI=1S/C22H22ClN7O2/c1-14-9-27-21(25-7-5-16-4-2-3-6-24-16)22(32)30(14)13-19(31)26-10-15-8-17-18(23)12-29-20(17)28-11-15/h2-4,6,8-9,11-12H,5,7,10,13H2,1H3,(H,25,27)(H,26,31)(H,28,29)
InChIKeyJTLWTPGFPCYIRE-UHFFFAOYSA-N
XLogP2.45
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide (CID 59085714) is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide is Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cnc2[nH]cc(Cl)c2c1.
What is the InChIKey of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide?
The InChIKey is JTLWTPGFPCYIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-14-9-27-21(25-7-5-16-4-2-3-6-24-16)22(32)30(14)13-19(31)26-10-15-8-17-18(23)12-29-20(17)28-11-15/h2-4,6,8-9,11-12H,5,7,10,13H2,1H3,(H,25,27)(H,26,31)(H,28,29).
What are the key properties of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide?
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide has a molecular weight of 451.92 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 59085714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).