(2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide

C20H17Cl2N7O — CID 89405055

IUPAC(2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide
SMILESC[C@@H](Nc1cncc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCc1cccnc1Cl
InChIInChI=1S/C20H17Cl2N7O/c1-11(20(30)27-6-12-3-2-4-24-18(12)22)28-17-10-23-9-16(29-17)15-8-26-19-14(15)5-13(21)7-25-19/h2-5,7-11H,6H2,1H3,(H,25,26)(H,27,30)(H,28,29)/t11-/m1/s1
InChIKeyWHMAADWDQQKJRW-LLVKDONJSA-N
MW442.31 g/mol
LogP3.84
Rot. Bonds6

About (2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide

(2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide (PubChem CID 89405055) has the molecular formula C20H17Cl2N7O and a molecular weight of 442.31 g/mol. Its IUPAC name is (2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide
PubChem CID89405055
Molecular FormulaC20H17Cl2N7O
Molecular Weight442.31 g/mol
Exact Mass441.09
IUPAC Name(2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide
SMILESC[C@@H](Nc1cncc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCc1cccnc1Cl
InChIInChI=1S/C20H17Cl2N7O/c1-11(20(30)27-6-12-3-2-4-24-18(12)22)28-17-10-23-9-16(29-17)15-8-26-19-14(15)5-13(21)7-25-19/h2-5,7-11H,6H2,1H3,(H,25,26)(H,27,30)(H,28,29)/t11-/m1/s1
InChIKeyWHMAADWDQQKJRW-LLVKDONJSA-N
XLogP3.84
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide?
The IUPAC name of (2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide (CID 89405055) is (2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide is C[C@@H](Nc1cncc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCc1cccnc1Cl.
What is the InChIKey of (2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide?
The InChIKey is WHMAADWDQQKJRW-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17Cl2N7O/c1-11(20(30)27-6-12-3-2-4-24-18(12)22)28-17-10-23-9-16(29-17)15-8-26-19-14(15)5-13(21)7-25-19/h2-5,7-11H,6H2,1H3,(H,25,26)(H,27,30)(H,28,29)/t11-/m1/s1.
What are the key properties of (2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide?
(2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide has a molecular weight of 442.31 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-chloro-3-pyridinyl)methyl]-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]propanamide is sourced from PubChem (CID 89405055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).