1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea

C29H28F2N4O2 — CID 122424586

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc3ccccc3nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H28F2N4O2/c1-37-14-13-35-17-22(20-11-12-23(30)24(31)15-20)27(18-35)34-29(36)33-26-16-21-9-5-6-10-25(21)32-28(26)19-7-3-2-4-8-19/h2-12,15-16,22,27H,13-14,17-18H2,1H3,(H2,33,34,36)/t22-,27+/m0/s1
InChIKeyPXUBPIYFCWOWRM-WXVAWEFUSA-N
MW502.57 g/mol
LogP5.42
Rot. Bonds7

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea (PubChem CID 122424586) has the molecular formula C29H28F2N4O2 and a molecular weight of 502.57 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea
PubChem CID122424586
Molecular FormulaC29H28F2N4O2
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc3ccccc3nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H28F2N4O2/c1-37-14-13-35-17-22(20-11-12-23(30)24(31)15-20)27(18-35)34-29(36)33-26-16-21-9-5-6-10-25(21)32-28(26)19-7-3-2-4-8-19/h2-12,15-16,22,27H,13-14,17-18H2,1H3,(H2,33,34,36)/t22-,27+/m0/s1
InChIKeyPXUBPIYFCWOWRM-WXVAWEFUSA-N
XLogP5.42
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(Dimethylamino)ethyl]-3-[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
CID 163286284
ATM Inhibitor-3
CID 163286301
1-[2-(Dimethylamino)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
CID 163286306
1-[4-[1-(2-Methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-(1-methylazetidin-3-yl)urea
CID 163286312
1-[4-[1-(2-Methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-(1-methylpyrrolidin-3-yl)urea
CID 163286325
1-[2-(Azetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
CID 163286352
1-[4-[1-(2-Methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-(1-methylpiperidin-3-yl)urea
CID 163286354
US20230348462, Example 52
CID 163286355
1-[2-(3,3-Difluoroazetidin-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
CID 163286369
1-[4-[1-(2-Methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-piperidin-4-ylurea
CID 163286373
ATM Inhibitor-4
CID 163286374
1-[2-(Dimethylamino)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-1-methylurea
CID 168284896

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea (CID 122424586) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc3ccccc3nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea?
The InChIKey is PXUBPIYFCWOWRM-WXVAWEFUSA-N. The full InChI is InChI=1S/C29H28F2N4O2/c1-37-14-13-35-17-22(20-11-12-23(30)24(31)15-20)27(18-35)34-29(36)33-26-16-21-9-5-6-10-25(21)32-28(26)19-7-3-2-4-8-19/h2-12,15-16,22,27H,13-14,17-18H2,1H3,(H2,33,34,36)/t22-,27+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea has a molecular weight of 502.57 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea is sourced from PubChem (CID 122424586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).