N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide

C18H22FN3O2 — CID 97221800

IUPACN-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]ccc1C(=O)N[C@@H](C)c1cc(F)ccc1N1CCOCC1
InChIInChI=1S/C18H22FN3O2/c1-12-15(5-6-20-12)18(23)21-13(2)16-11-14(19)3-4-17(16)22-7-9-24-10-8-22/h3-6,11,13,20H,7-10H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeySPOTVQMNNPTPDY-ZDUSSCGKSA-N
MW331.39 g/mol
LogP2.79
Rot. Bonds4

About N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide

N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide (PubChem CID 97221800) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide
PubChem CID97221800
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC NameN-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]ccc1C(=O)N[C@@H](C)c1cc(F)ccc1N1CCOCC1
InChIInChI=1S/C18H22FN3O2/c1-12-15(5-6-20-12)18(23)21-13(2)16-11-14(19)3-4-17(16)22-7-9-24-10-8-22/h3-6,11,13,20H,7-10H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeySPOTVQMNNPTPDY-ZDUSSCGKSA-N
XLogP2.79
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-1-methyl-1-propan-2-ylurea
CID 86778801
4,4,4-trifluoro-N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]butanamide
CID 97218256
N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 97052098
N-[1-(2,5-difluorophenyl)ethyl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide
CID 46588089
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 111696050
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 71921969
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-2-methylpyrazole-3-carboxamide
CID 71921965
2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid
CID 119034038
6-fluoro-N-[1-(2-morpholin-4-ylphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 154871158
N-[1-(2,5-dimethylphenyl)ethyl]-2-morpholin-4-ylbenzamide
CID 48982884
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 51105766
(2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide
CID 94818363

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide (CID 97221800) is N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide is Cc1[nH]ccc1C(=O)N[C@@H](C)c1cc(F)ccc1N1CCOCC1.
What is the InChIKey of N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is SPOTVQMNNPTPDY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-12-15(5-6-20-12)18(23)21-13(2)16-11-14(19)3-4-17(16)22-7-9-24-10-8-22/h3-6,11,13,20H,7-10H2,1-2H3,(H,21,23)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide?
N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 97221800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).