1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea

C20H18F3N5O — CID 10069618

IUPAC1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
SMILESCc1nccc2c(NC(=O)NC3CN(c4cccc(C(F)(F)F)n4)C3)cccc12
InChIInChI=1S/C20H18F3N5O/c1-12-14-4-2-5-16(15(14)8-9-24-12)26-19(29)25-13-10-28(11-13)18-7-3-6-17(27-18)20(21,22)23/h2-9,13H,10-11H2,1H3,(H2,25,26,29)
InChIKeyKXFLUMOIXDWLHX-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.97
Rot. Bonds3

About 1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea

1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea (PubChem CID 10069618) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea.

Molecular Properties

Compound Name1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
PubChem CID10069618
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
SMILESCc1nccc2c(NC(=O)NC3CN(c4cccc(C(F)(F)F)n4)C3)cccc12
InChIInChI=1S/C20H18F3N5O/c1-12-14-4-2-5-16(15(14)8-9-24-12)26-19(29)25-13-10-28(11-13)18-7-3-6-17(27-18)20(21,22)23/h2-9,13H,10-11H2,1H3,(H2,25,26,29)
InChIKeyKXFLUMOIXDWLHX-UHFFFAOYSA-N
XLogP3.97
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea?
The IUPAC name of 1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea (CID 10069618) is 1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea.
What is the SMILES notation for 1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea?
The canonical SMILES for 1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea is Cc1nccc2c(NC(=O)NC3CN(c4cccc(C(F)(F)F)n4)C3)cccc12.
What is the InChIKey of 1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea?
The InChIKey is KXFLUMOIXDWLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-12-14-4-2-5-16(15(14)8-9-24-12)26-19(29)25-13-10-28(11-13)18-7-3-6-17(27-18)20(21,22)23/h2-9,13H,10-11H2,1H3,(H2,25,26,29).
What are the key properties of 1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea?
1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea has a molecular weight of 401.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea is sourced from PubChem (CID 10069618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).