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

C24H26F2N4O2 — CID 122424571

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc3ccccc3nc2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H26F2N4O2/c1-15-22(12-17-5-3-4-6-21(17)27-15)28-24(31)29-23-14-30(9-10-32-2)13-18(23)16-7-8-19(25)20(26)11-16/h3-8,11-12,18,23H,9-10,13-14H2,1-2H3,(H2,28,29,31)/t18-,23+/m0/s1
InChIKeyHPRKBKZGNLRZHN-FDDCHVKYSA-N
MW440.49 g/mol
LogP4.06
Rot. Bonds6

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea (PubChem CID 122424571) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
PubChem CID122424571
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc3ccccc3nc2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H26F2N4O2/c1-15-22(12-17-5-3-4-6-21(17)27-15)28-24(31)29-23-14-30(9-10-32-2)13-18(23)16-7-8-19(25)20(26)11-16/h3-8,11-12,18,23H,9-10,13-14H2,1-2H3,(H2,28,29,31)/t18-,23+/m0/s1
InChIKeyHPRKBKZGNLRZHN-FDDCHVKYSA-N
XLogP4.06
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-{4-[1-(4-Fluoro-phenyl)-2-methyl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 10387431
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea (CID 122424571) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc3ccccc3nc2C)[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-methylquinolin-3-yl)urea?
The InChIKey is HPRKBKZGNLRZHN-FDDCHVKYSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-15-22(12-17-5-3-4-6-21(17)27-15)28-24(31)29-23-14-30(9-10-32-2)13-18(23)16-7-8-19(25)20(26)11-16/h3-8,11-12,18,23H,9-10,13-14H2,1-2H3,(H2,28,29,31)/t18-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea has a molecular weight of 440.49 g/mol, XLogP of 4.06, 6 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-methylquinolin-3-yl)urea is sourced from PubChem (CID 122424571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).