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

C21H20F3N5O2 — CID 162662831

IUPAC1-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1N1CCCC1)Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)17-7-6-13(18(28-17)29-10-1-2-11-29)12-26-20(31)27-16-5-3-4-15-14(16)8-9-25-19(15)30/h3-9H,1-2,10-12H2,(H,25,30)(H2,26,27,31)
InChIKeyALFQQAHYZLKEDG-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.86
Rot. Bonds4

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

1-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 162662831) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID162662831
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name1-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1N1CCCC1)Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)17-7-6-13(18(28-17)29-10-1-2-11-29)12-26-20(31)27-16-5-3-4-15-14(16)8-9-25-19(15)30/h3-9H,1-2,10-12H2,(H,25,30)(H2,26,27,31)
InChIKeyALFQQAHYZLKEDG-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

Analyze 1-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea with MolForge

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Related Compounds

N'-(Pyrrolidino(2,1-B)Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea
CID 445840
4-fluoro-N-[2-[4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethyl]benzamide
CID 11741442
N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide
CID 44526802
N-[2-(diethylamino)-4-methylquinolin-6-yl]-3-fluorobenzamide
CID 15987804
1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 162666327
1-(2-oxo-1H-quinolin-5-yl)-3-[[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 162668548
9-oxo-N-pyridin-2-yl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24979832
3-(2-fluoroanilino)-2-(5-methylpyridin-2-yl)-3H-isoindol-1-one
CID 5308743
1-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea
CID 11130623
N-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]benzamide
CID 11494093
2-(4-acetamido-3-fluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 25124040
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea
CID 46908048

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 162662831) is 1-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)nc1N1CCCC1)Nc1cccc2c(=O)[nH]ccc12.
What is the InChIKey of 1-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is ALFQQAHYZLKEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)17-7-6-13(18(28-17)29-10-1-2-11-29)12-26-20(31)27-16-5-3-4-15-14(16)8-9-25-19(15)30/h3-9H,1-2,10-12H2,(H,25,30)(H2,26,27,31).
What are the key properties of 1-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-(1-oxo-2H-isoquinolin-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-(1-oxo-2H-isoquinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 162662831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).