N-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine

C17H16ClN3O — CID 174521455

IUPACN-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine
SMILESCOc1cnc(Nc2ccn(Cc3ccccc3)c2)c(Cl)c1
InChIInChI=1S/C17H16ClN3O/c1-22-15-9-16(18)17(19-10-15)20-14-7-8-21(12-14)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,20)
InChIKeyCQKKNDIVBGFJGD-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.34
Rot. Bonds5

About N-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine

N-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine (PubChem CID 174521455) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is N-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine.

Molecular Properties

Compound NameN-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine
PubChem CID174521455
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC NameN-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine
SMILESCOc1cnc(Nc2ccn(Cc3ccccc3)c2)c(Cl)c1
InChIInChI=1S/C17H16ClN3O/c1-22-15-9-16(18)17(19-10-15)20-14-7-8-21(12-14)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,20)
InChIKeyCQKKNDIVBGFJGD-UHFFFAOYSA-N
XLogP4.34
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-chloro-7-[(4-methoxyphenyl)methyl]-N-phenylpyrrolo[2,3-d]pyrimidin-4-amine
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1-benzyl-3-tert-butylpyrrole
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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine?
The IUPAC name of N-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine (CID 174521455) is N-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine.
What is the SMILES notation for N-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine?
The canonical SMILES for N-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine is COc1cnc(Nc2ccn(Cc3ccccc3)c2)c(Cl)c1.
What is the InChIKey of N-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine?
The InChIKey is CQKKNDIVBGFJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-22-15-9-16(18)17(19-10-15)20-14-7-8-21(12-14)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,20).
What are the key properties of N-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine?
N-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine has a molecular weight of 313.79 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrol-3-yl)-3-chloro-5-methoxypyridin-2-amine is sourced from PubChem (CID 174521455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).