1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea

C33H33FN4O — CID 11756444

IUPAC1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea
SMILESCc1cc(NC(=O)N[C@H]2CCN(CC(c3ccccc3)c3ccccc3)C2)cc(/C=C/c2ccc(F)cc2)n1
InChIInChI=1S/C33H33FN4O/c1-24-20-31(21-29(35-24)17-14-25-12-15-28(34)16-13-25)37-33(39)36-30-18-19-38(22-30)23-32(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-17,20-21,30,32H,18-19,22-23H2,1H3,(H2,35,36,37,39)/b17-14+/t30-/m0/s1
InChIKeyWCXCZVCXNBWKOL-OQDGBJHPSA-N
MW520.65 g/mol
LogP6.73
Rot. Bonds8

About 1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea

1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea (PubChem CID 11756444) has the molecular formula C33H33FN4O and a molecular weight of 520.65 g/mol. Its IUPAC name is 1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea
PubChem CID11756444
Molecular FormulaC33H33FN4O
Molecular Weight520.65 g/mol
Exact Mass520.26
IUPAC Name1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea
SMILESCc1cc(NC(=O)N[C@H]2CCN(CC(c3ccccc3)c3ccccc3)C2)cc(/C=C/c2ccc(F)cc2)n1
InChIInChI=1S/C33H33FN4O/c1-24-20-31(21-29(35-24)17-14-25-12-15-28(34)16-13-25)37-33(39)36-30-18-19-38(22-30)23-32(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-17,20-21,30,32H,18-19,22-23H2,1H3,(H2,35,36,37,39)/b17-14+/t30-/m0/s1
InChIKeyWCXCZVCXNBWKOL-OQDGBJHPSA-N
XLogP6.73
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[benzyl(methyl)amino]-4-pyridinyl]-3-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]urea
CID 10323899
1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(6-methoxy-2-pyridinyl)urea
CID 138025674
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
1-(1-benzylpyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 24528876
1-(4-fluorophenyl)-3-[(3R)-1-(2-pyridin-4-ylethyl)pyrrolidin-3-yl]urea
CID 95336201
1-(4-fluorophenyl)-3-[(3R)-1-(2-methylbenzoyl)pyrrolidin-3-yl]urea
CID 95288232
3-[(3S)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N,N-dimethylpropanamide
CID 95296194
(3R)-3-[(4-fluorophenyl)carbamoylamino]-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 95299167
1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 119310461
1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea
CID 99838682
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-[1-[2-(methylamino)acetyl]piperidin-4-yl]urea
CID 119734443

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea?
The IUPAC name of 1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea (CID 11756444) is 1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea.
What is the SMILES notation for 1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea?
The canonical SMILES for 1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea is Cc1cc(NC(=O)N[C@H]2CCN(CC(c3ccccc3)c3ccccc3)C2)cc(/C=C/c2ccc(F)cc2)n1.
What is the InChIKey of 1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea?
The InChIKey is WCXCZVCXNBWKOL-OQDGBJHPSA-N. The full InChI is InChI=1S/C33H33FN4O/c1-24-20-31(21-29(35-24)17-14-25-12-15-28(34)16-13-25)37-33(39)36-30-18-19-38(22-30)23-32(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-17,20-21,30,32H,18-19,22-23H2,1H3,(H2,35,36,37,39)/b17-14+/t30-/m0/s1.
What are the key properties of 1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea?
1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea has a molecular weight of 520.65 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2,2-diphenylethyl)pyrrolidin-3-yl]-3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-4-pyridinyl]urea is sourced from PubChem (CID 11756444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).