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

Related Compounds

1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea
CID 10002770
1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
CID 10069618
1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
CID 10250441
1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 10366119
[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67244637
1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea
CID 10344983
N-cyclopropyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 166603071
1-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 66746492
1-(2,3-difluorophenyl)-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 97241132
1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 97241131
1-[1-(3-methylphenyl)pyrrolidin-3-yl]-3-naphthalen-1-ylurea
CID 22327579
1-[3-(dimethylamino)-2-methylphenyl]-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 97335866

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).