N-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide

C20H19BrN4O — CID 25218463

IUPACN-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Br)c3)c2)c1
InChIInChI=1S/C20H19BrN4O/c1-13-6-16(10-22-9-13)20(26)25-18-5-3-4-15(7-18)14(2)24-19-8-17(21)11-23-12-19/h3-12,14,24H,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyYEZVUSRRGGYMPS-AWEZNQCLSA-N
MW411.30 g/mol
LogP4.97
Rot. Bonds5

About N-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide

N-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide (PubChem CID 25218463) has the molecular formula C20H19BrN4O and a molecular weight of 411.30 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
PubChem CID25218463
Molecular FormulaC20H19BrN4O
Molecular Weight411.30 g/mol
Exact Mass410.07
IUPAC NameN-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Br)c3)c2)c1
InChIInChI=1S/C20H19BrN4O/c1-13-6-16(10-22-9-13)20(26)25-18-5-3-4-15(7-18)14(2)24-19-8-17(21)11-23-12-19/h3-12,14,24H,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyYEZVUSRRGGYMPS-AWEZNQCLSA-N
XLogP4.97
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide (CID 25218463) is N-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide is Cc1cncc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Br)c3)c2)c1.
What is the InChIKey of N-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
The InChIKey is YEZVUSRRGGYMPS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19BrN4O/c1-13-6-16(10-22-9-13)20(26)25-18-5-3-4-15(7-18)14(2)24-19-8-17(21)11-23-12-19/h3-12,14,24H,1-2H3,(H,25,26)/t14-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
N-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide has a molecular weight of 411.30 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 25218463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).