N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide

C11H16ClN3O — CID 105060146

IUPACN-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide
SMILESO=C(NC1CCCNCC1)c1cc(Cl)c[nH]1
InChIInChI=1S/C11H16ClN3O/c12-8-6-10(14-7-8)11(16)15-9-2-1-4-13-5-3-9/h6-7,9,13-14H,1-5H2,(H,15,16)
InChIKeyOWPYFCNCOZPGAE-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.54
Rot. Bonds2

About N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide

N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide (PubChem CID 105060146) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide
PubChem CID105060146
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC NameN-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide
SMILESO=C(NC1CCCNCC1)c1cc(Cl)c[nH]1
InChIInChI=1S/C11H16ClN3O/c12-8-6-10(14-7-8)11(16)15-9-2-1-4-13-5-3-9/h6-7,9,13-14H,1-5H2,(H,15,16)
InChIKeyOWPYFCNCOZPGAE-UHFFFAOYSA-N
XLogP1.54
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-(2-methylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
CID 106995370
N-(azepan-4-yl)-2,4-dichlorobenzamide
CID 105058883
4-chloro-N-[3-(cyclohexylamino)-3-oxopropyl]-1H-pyrrole-2-carboxamide
CID 47342565
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-chloro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119455226
N-(azepan-4-yl)-3-(methylamino)-1H-pyrazole-5-carboxamide
CID 123757004
4-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 18121095
4-chloro-N-(1-pyrazin-2-ylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
CID 119072365
N-(azepan-4-yl)-5-chlorothiophene-2-carboxamide
CID 105058867
(2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid
CID 119064986
4-chloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1H-pyrrole-2-carboxamide
CID 104971798
N-(azepan-4-yl)-4-chloro-3-fluorobenzamide
CID 107990996
N-[(4S)-azepan-4-yl]benzamide
CID 146196053

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide (CID 105060146) is N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide is O=C(NC1CCCNCC1)c1cc(Cl)c[nH]1.
What is the InChIKey of N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide?
The InChIKey is OWPYFCNCOZPGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c12-8-6-10(14-7-8)11(16)15-9-2-1-4-13-5-3-9/h6-7,9,13-14H,1-5H2,(H,15,16).
What are the key properties of N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide?
N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide has a molecular weight of 241.72 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 105060146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).