1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea

C20H18F3N5O — CID 10250441

IUPAC1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
SMILESCc1cc2c(NC(=O)NC3CN(c4cc(C(F)(F)F)ccn4)C3)cccc2cn1
InChIInChI=1S/C20H18F3N5O/c1-12-7-16-13(9-25-12)3-2-4-17(16)27-19(29)26-15-10-28(11-15)18-8-14(5-6-24-18)20(21,22)23/h2-9,15H,10-11H2,1H3,(H2,26,27,29)
InChIKeyIVGMQBDQFJXTPH-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.97
Rot. Bonds3

About 1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea

1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea (PubChem CID 10250441) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
PubChem CID10250441
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
SMILESCc1cc2c(NC(=O)NC3CN(c4cc(C(F)(F)F)ccn4)C3)cccc2cn1
InChIInChI=1S/C20H18F3N5O/c1-12-7-16-13(9-25-12)3-2-4-17(16)27-19(29)26-15-10-28(11-15)18-8-14(5-6-24-18)20(21,22)23/h2-9,15H,10-11H2,1H3,(H2,26,27,29)
InChIKeyIVGMQBDQFJXTPH-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

Analyze 1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 10387136
1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
CID 10069618
1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 45381057
1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 10366119
1-(2-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
CID 10044700
1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea
CID 10344983
[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67244637
1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea
CID 11725268
1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 25097760
N-cyclopropyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 166603071
1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea
CID 10002770
1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 46191563

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea?
The IUPAC name of 1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea (CID 10250441) is 1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea.
What is the SMILES notation for 1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea?
The canonical SMILES for 1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea is Cc1cc2c(NC(=O)NC3CN(c4cc(C(F)(F)F)ccn4)C3)cccc2cn1.
What is the InChIKey of 1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea?
The InChIKey is IVGMQBDQFJXTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-12-7-16-13(9-25-12)3-2-4-17(16)27-19(29)26-15-10-28(11-15)18-8-14(5-6-24-18)20(21,22)23/h2-9,15H,10-11H2,1H3,(H2,26,27,29).
What are the key properties of 1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea?
1-(3-methylisoquinolin-5-yl)-3-[1-[4-(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-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea is sourced from PubChem (CID 10250441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).