1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea

C16H18FN5O2 — CID 94818794

IUPAC1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea
SMILESCOc1ccnc(N2CC[C@H](NC(=O)Nc3ccc(F)cc3)C2)n1
InChIInChI=1S/C16H18FN5O2/c1-24-14-6-8-18-15(21-14)22-9-7-13(10-22)20-16(23)19-12-4-2-11(17)3-5-12/h2-6,8,13H,7,9-10H2,1H3,(H2,19,20,23)/t13-/m0/s1
InChIKeyGOZPLJQMQCNICD-ZDUSSCGKSA-N
MW331.35 g/mol
LogP2.02
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea

1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea (PubChem CID 94818794) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea
PubChem CID94818794
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea
SMILESCOc1ccnc(N2CC[C@H](NC(=O)Nc3ccc(F)cc3)C2)n1
InChIInChI=1S/C16H18FN5O2/c1-24-14-6-8-18-15(21-14)22-9-7-13(10-22)20-16(23)19-12-4-2-11(17)3-5-12/h2-6,8,13H,7,9-10H2,1H3,(H2,19,20,23)/t13-/m0/s1
InChIKeyGOZPLJQMQCNICD-ZDUSSCGKSA-N
XLogP2.02
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]acetamide
CID 17448855
tert-butyl N-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 97007663
1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea
CID 99838682
N-[1-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]pyrazol-3-yl]acetamide
CID 129326453
1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 99874842
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-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea
CID 95275164
1-(4-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989106
N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]thiophene-3-carboxamide
CID 133273038
1-(4-fluorophenyl)-3-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]urea
CID 133443158
1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 154878520
N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide
CID 126791623

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea (CID 94818794) is 1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea is COc1ccnc(N2CC[C@H](NC(=O)Nc3ccc(F)cc3)C2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea?
The InChIKey is GOZPLJQMQCNICD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-24-14-6-8-18-15(21-14)22-9-7-13(10-22)20-16(23)19-12-4-2-11(17)3-5-12/h2-6,8,13H,7,9-10H2,1H3,(H2,19,20,23)/t13-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea?
1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea has a molecular weight of 331.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 94818794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).