1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea

C20H18ClFN4O — CID 154878520

IUPAC1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(c2nc(Cl)cc3ccccc23)C1
InChIInChI=1S/C20H18ClFN4O/c21-18-11-13-3-1-2-4-17(13)19(25-18)26-10-9-16(12-26)24-20(27)23-15-7-5-14(22)6-8-15/h1-8,11,16H,9-10,12H2,(H2,23,24,27)
InChIKeyMWFDENPLRCKOBM-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.43
Rot. Bonds3

About 1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea

1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 154878520) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is 1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID154878520
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC Name1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(c2nc(Cl)cc3ccccc23)C1
InChIInChI=1S/C20H18ClFN4O/c21-18-11-13-3-1-2-4-17(13)19(25-18)26-10-9-16(12-26)24-20(27)23-15-7-5-14(22)6-8-15/h1-8,11,16H,9-10,12H2,(H2,23,24,27)
InChIKeyMWFDENPLRCKOBM-UHFFFAOYSA-N
XLogP4.43
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 100676372
1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea
CID 119038965
1-(4-fluorophenyl)-3-[(3R)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 95781588
1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 99874842
1-(4-chlorophenyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 90621421
1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea
CID 94818794
1-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 154878498
1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea
CID 133443158
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
1-(4-fluorophenyl)-3-[1-(piperidine-4-carbonyl)pyrrolidin-3-yl]urea
CID 119310459
1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea
CID 95275164

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 154878520) is 1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)NC1CCN(c2nc(Cl)cc3ccccc23)C1.
What is the InChIKey of 1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is MWFDENPLRCKOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c21-18-11-13-3-1-2-4-17(13)19(25-18)26-10-9-16(12-26)24-20(27)23-15-7-5-14(22)6-8-15/h1-8,11,16H,9-10,12H2,(H2,23,24,27).
What are the key properties of 1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 384.84 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 154878520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).