5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide

C18H15BrClN5O — CID 25218454

IUPAC5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide
SMILESC[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cncc(Br)c2)c1
InChIInChI=1S/C18H15BrClN5O/c1-11(23-17-10-22-9-16(20)25-17)12-3-2-4-15(6-12)24-18(26)13-5-14(19)8-21-7-13/h2-11H,1H3,(H,23,25)(H,24,26)/t11-/m0/s1
InChIKeyYNVAWUXFMSZUHQ-NSHDSACASA-N
MW432.71 g/mol
LogP4.71
Rot. Bonds5

About 5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide

5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide (PubChem CID 25218454) has the molecular formula C18H15BrClN5O and a molecular weight of 432.71 g/mol. Its IUPAC name is 5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide
PubChem CID25218454
Molecular FormulaC18H15BrClN5O
Molecular Weight432.71 g/mol
Exact Mass431.01
IUPAC Name5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide
SMILESC[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cncc(Br)c2)c1
InChIInChI=1S/C18H15BrClN5O/c1-11(23-17-10-22-9-16(20)25-17)12-3-2-4-15(6-12)24-18(26)13-5-14(19)8-21-7-13/h2-11H,1H3,(H,23,25)(H,24,26)/t11-/m0/s1
InChIKeyYNVAWUXFMSZUHQ-NSHDSACASA-N
XLogP4.71
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.71
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide (CID 25218454) is 5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide is C[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cncc(Br)c2)c1.
What is the InChIKey of 5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide?
The InChIKey is YNVAWUXFMSZUHQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H15BrClN5O/c1-11(23-17-10-22-9-16(20)25-17)12-3-2-4-15(6-12)24-18(26)13-5-14(19)8-21-7-13/h2-11H,1H3,(H,23,25)(H,24,26)/t11-/m0/s1.
What are the key properties of 5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide?
5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 432.71 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 25218454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).