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

C21H20F3N5O — CID 10387136

IUPAC1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
SMILESCc1nccc2c(NC(=O)NC3CCN(c4cc(C(F)(F)F)ccn4)C3)cccc12
InChIInChI=1S/C21H20F3N5O/c1-13-16-3-2-4-18(17(16)6-9-25-13)28-20(30)27-15-7-10-29(12-15)19-11-14(5-8-26-19)21(22,23)24/h2-6,8-9,11,15H,7,10,12H2,1H3,(H2,27,28,30)
InChIKeyTUMKLXJPRZQXBO-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.36
Rot. Bonds3

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

1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (PubChem CID 10387136) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
PubChem CID10387136
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
SMILESCc1nccc2c(NC(=O)NC3CCN(c4cc(C(F)(F)F)ccn4)C3)cccc12
InChIInChI=1S/C21H20F3N5O/c1-13-16-3-2-4-18(17(16)6-9-25-13)28-20(30)27-15-7-10-29(12-15)19-11-14(5-8-26-19)21(22,23)24/h2-6,8-9,11,15H,7,10,12H2,1H3,(H2,27,28,30)
InChIKeyTUMKLXJPRZQXBO-UHFFFAOYSA-N
XLogP4.36
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-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

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (CID 10387136) is 1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is Cc1nccc2c(NC(=O)NC3CCN(c4cc(C(F)(F)F)ccn4)C3)cccc12.
What is the InChIKey of 1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The InChIKey is TUMKLXJPRZQXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-13-16-3-2-4-18(17(16)6-9-25-13)28-20(30)27-15-7-10-29(12-15)19-11-14(5-8-26-19)21(22,23)24/h2-6,8-9,11,15H,7,10,12H2,1H3,(H2,27,28,30).
What are the key properties of 1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea has a molecular weight of 415.42 g/mol, XLogP of 4.36, 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-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 10387136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).