1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea

C18H21FN4O2 — CID 99838682

IUPAC1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea
SMILESCOc1ncccc1CN1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C18H21FN4O2/c1-25-17-13(3-2-9-20-17)11-23-10-8-16(12-23)22-18(24)21-15-6-4-14(19)5-7-15/h2-7,9,16H,8,10-12H2,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyGSWDXTZZSJASRH-INIZCTEOSA-N
MW344.39 g/mol
LogP2.63
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea

1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea (PubChem CID 99838682) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea
PubChem CID99838682
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea
SMILESCOc1ncccc1CN1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C18H21FN4O2/c1-25-17-13(3-2-9-20-17)11-23-10-8-16(12-23)22-18(24)21-15-6-4-14(19)5-7-15/h2-7,9,16H,8,10-12H2,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyGSWDXTZZSJASRH-INIZCTEOSA-N
XLogP2.63
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 75515961
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CID 95336201
1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea
CID 94818794
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-[2-(2-hydroxyethoxy)-3-pyridinyl]urea
CID 10151120
1-[(2-methoxy-3-pyridinyl)methyl]-3-methylpiperidin-4-ol
CID 114502539
3-[(3S)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N,N-dimethylpropanamide
CID 95296194
(3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
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1-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 11156861
1-[1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976273
1-[1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 120751537
(2R,3aS,7aR)-6-[(2-methoxy-3-pyridinyl)methyl]-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366937

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea (CID 99838682) is 1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea is COc1ncccc1CN1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea?
The InChIKey is GSWDXTZZSJASRH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-25-17-13(3-2-9-20-17)11-23-10-8-16(12-23)22-18(24)21-15-6-4-14(19)5-7-15/h2-7,9,16H,8,10-12H2,1H3,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea?
1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea has a molecular weight of 344.39 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 99838682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).