1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

C21H20F3N5O2 — CID 162666327

IUPAC1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1N1CCCC1)Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)17-8-6-13(19(28-17)29-10-1-2-11-29)12-25-20(31)27-16-5-3-4-15-14(16)7-9-18(30)26-15/h3-9H,1-2,10-12H2,(H,26,30)(H2,25,27,31)
InChIKeyMAXIPLFNXBFRLC-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.86
Rot. Bonds4

About 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 162666327) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID162666327
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1N1CCCC1)Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)17-8-6-13(19(28-17)29-10-1-2-11-29)12-25-20(31)27-16-5-3-4-15-14(16)7-9-18(30)26-15/h3-9H,1-2,10-12H2,(H,26,30)(H2,25,27,31)
InChIKeyMAXIPLFNXBFRLC-UHFFFAOYSA-N
XLogP3.86
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 162666327) is 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)nc1N1CCCC1)Nc1cccc2[nH]c(=O)ccc12.
What is the InChIKey of 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is MAXIPLFNXBFRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)17-8-6-13(19(28-17)29-10-1-2-11-29)12-25-20(31)27-16-5-3-4-15-14(16)7-9-18(30)26-15/h3-9H,1-2,10-12H2,(H,26,30)(H2,25,27,31).
What are the key properties of 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 431.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 162666327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).