1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea

C28H30FN7O4S — CID 69295222

IUPAC1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(NS(C)(=O)=O)c3)cc2F)c(-c2ccc3c(c2)CCNC3)n1
InChIInChI=1S/C28H30FN7O4S/c1-17(2)36-16-25(27(34-36)19-4-5-20-15-30-10-8-18(20)12-19)33-28(37)32-24-7-6-21(13-23(24)29)40-22-9-11-31-26(14-22)35-41(3,38)39/h4-7,9,11-14,16-17,30H,8,10,15H2,1-3H3,(H,31,35)(H2,32,33,37)
InChIKeyZDBDLPTWBPUEDK-UHFFFAOYSA-N
MW579.66 g/mol
LogP5.12
Rot. Bonds8

About 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea

1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea (PubChem CID 69295222) has the molecular formula C28H30FN7O4S and a molecular weight of 579.66 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea
PubChem CID69295222
Molecular FormulaC28H30FN7O4S
Molecular Weight579.66 g/mol
Exact Mass579.21
IUPAC Name1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(NS(C)(=O)=O)c3)cc2F)c(-c2ccc3c(c2)CCNC3)n1
InChIInChI=1S/C28H30FN7O4S/c1-17(2)36-16-25(27(34-36)19-4-5-20-15-30-10-8-18(20)12-19)33-28(37)32-24-7-6-21(13-23(24)29)40-22-9-11-31-26(14-22)35-41(3,38)39/h4-7,9,11-14,16-17,30H,8,10,15H2,1-3H3,(H,31,35)(H2,32,33,37)
InChIKeyZDBDLPTWBPUEDK-UHFFFAOYSA-N
XLogP5.12
TPSA139.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea (CID 69295222) is 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea is CC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(NS(C)(=O)=O)c3)cc2F)c(-c2ccc3c(c2)CCNC3)n1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea?
The InChIKey is ZDBDLPTWBPUEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O4S/c1-17(2)36-16-25(27(34-36)19-4-5-20-15-30-10-8-18(20)12-19)33-28(37)32-24-7-6-21(13-23(24)29)40-22-9-11-31-26(14-22)35-41(3,38)39/h4-7,9,11-14,16-17,30H,8,10,15H2,1-3H3,(H,31,35)(H2,32,33,37).
What are the key properties of 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea?
1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea has a molecular weight of 579.66 g/mol, XLogP of 5.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-[1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]urea is sourced from PubChem (CID 69295222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).