1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C27H23F4N5O — CID 141417668

IUPAC1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1cc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cccc2c(C2CCCN2)n1
InChIInChI=1S/C27H23F4N5O/c28-21-11-8-16(27(29,30)31)13-23(21)35-26(37)34-17-9-6-15(7-10-17)18-3-1-4-19-20(18)14-24(32)36-25(19)22-5-2-12-33-22/h1,3-4,6-11,13-14,22,33H,2,5,12H2,(H2,32,36)(H2,34,35,37)
InChIKeyYNMMNOZUAPQIGK-UHFFFAOYSA-N
MW509.51 g/mol
LogP6.71
Rot. Bonds4

About 1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 141417668) has the molecular formula C27H23F4N5O and a molecular weight of 509.51 g/mol. Its IUPAC name is 1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID141417668
Molecular FormulaC27H23F4N5O
Molecular Weight509.51 g/mol
Exact Mass509.18
IUPAC Name1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1cc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cccc2c(C2CCCN2)n1
InChIInChI=1S/C27H23F4N5O/c28-21-11-8-16(27(29,30)31)13-23(21)35-26(37)34-17-9-6-15(7-10-17)18-3-1-4-19-20(18)14-24(32)36-25(19)22-5-2-12-33-22/h1,3-4,6-11,13-14,22,33H,2,5,12H2,(H2,32,36)(H2,34,35,37)
InChIKeyYNMMNOZUAPQIGK-UHFFFAOYSA-N
XLogP6.71
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 141154356
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
1-[4-(3-aminoisoquinolin-5-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 73295888
1-[4-[4-amino-7-(1H-indol-6-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451070
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57445292
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667
1-[4-[4-amino-7-(3-methylphenyl)furo[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 70973555
1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 18451108
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
CID 25107117
1-[4-(4-amino-7-thiophen-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451329
1-[4-(4-amino-7-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 163619460
4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 70993536

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 141417668) is 1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1cc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cccc2c(C2CCCN2)n1.
What is the InChIKey of 1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is YNMMNOZUAPQIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O/c28-21-11-8-16(27(29,30)31)13-23(21)35-26(37)34-17-9-6-15(7-10-17)18-3-1-4-19-20(18)14-24(32)36-25(19)22-5-2-12-33-22/h1,3-4,6-11,13-14,22,33H,2,5,12H2,(H2,32,36)(H2,34,35,37).
What are the key properties of 1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 509.51 g/mol, XLogP of 6.71, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1-pyrrolidin-2-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 141417668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).