1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea

C26H30F2N4O4 — CID 122424748

IUPAC1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc3cc(OC(F)F)c(OC)cc3nc2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C26H30F2N4O4/c1-16-20(11-18-12-24(36-25(27)28)23(35-3)13-21(18)29-16)30-26(33)31-22-15-32(9-10-34-2)14-19(22)17-7-5-4-6-8-17/h4-8,11-13,19,22,25H,9-10,14-15H2,1-3H3,(H2,30,31,33)/t19-,22+/m0/s1
InChIKeyXRPFQFPMXUZFKG-SIKLNZKXSA-N
MW500.55 g/mol
LogP4.39
Rot. Bonds9

About 1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea

1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea (PubChem CID 122424748) has the molecular formula C26H30F2N4O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
PubChem CID122424748
Molecular FormulaC26H30F2N4O4
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Name1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc3cc(OC(F)F)c(OC)cc3nc2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C26H30F2N4O4/c1-16-20(11-18-12-24(36-25(27)28)23(35-3)13-21(18)29-16)30-26(33)31-22-15-32(9-10-34-2)14-19(22)17-7-5-4-6-8-17/h4-8,11-13,19,22,25H,9-10,14-15H2,1-3H3,(H2,30,31,33)/t19-,22+/m0/s1
InChIKeyXRPFQFPMXUZFKG-SIKLNZKXSA-N
XLogP4.39
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-Imidazolidinecarboxamide, N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-3-fluorophenyl]-2-oxo-3-phenyl-
CID 23652906
4-(4-amino-6,7-dimethoxyquinolin-2-yl)-N-phenylpiperazine-1-carboxamide
CID 14069011
2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
CID 118607414
4-(4-amino-6,7-dimethoxyquinolin-2-yl)-N-prop-2-enylpiperazine-1-carboxamide
CID 14069009
1-(2-(1-(2,5-difluorophenethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)-3-(2-methylquinolin-4-yl)urea
CID 10303115
N-(3-fluoro-4-(7-methoxy-6-(3-morpholinopropoxy)quinolin-4-yloxy)phenyl)-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide
CID 24965938
N-(4-(6,7-bis(2-methoxyethoxy)quinolin-4-yloxy)-3-fluorophenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 24966649
N-(3-fluoro-4-(6-methoxy-7-(3-morpholinopropoxy)quinolin-4-yloxy)phenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 24967006
N-(3-fluoro-4-(6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yloxy)phenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 24967008
N-(4-(6,7-dimethoxyquinolin-4-yloxy)-3-fluorophenyl)-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide
CID 45483392
N-(4-(6,7-dimethoxyquinolin-4-ylamino)-3-fluorophenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 45483404
N-(4-((6,7-dimethoxyquinolin-4-yl)(methyl)amino)-3-fluorophenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 45483425

Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea (CID 122424748) is 1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc3cc(OC(F)F)c(OC)cc3nc2C)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The InChIKey is XRPFQFPMXUZFKG-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H30F2N4O4/c1-16-20(11-18-12-24(36-25(27)28)23(35-3)13-21(18)29-16)30-26(33)31-22-15-32(9-10-34-2)14-19(22)17-7-5-4-6-8-17/h4-8,11-13,19,22,25H,9-10,14-15H2,1-3H3,(H2,30,31,33)/t19-,22+/m0/s1.
What are the key properties of 1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea has a molecular weight of 500.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 122424748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).