1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C31H29FN8O3 — CID 67252893

IUPAC1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)n(-c2ccc3c(c2)C(=O)NCC3)n1
InChIInChI=1S/C31H29FN8O3/c1-31(2,3)27-15-28(40(39-27)20-5-4-18-8-10-34-29(41)23(18)12-20)38-30(42)37-25-7-6-21(13-24(25)32)43-22-9-11-33-26(14-22)19-16-35-36-17-19/h4-7,9,11-17H,8,10H2,1-3H3,(H,34,41)(H,35,36)(H2,37,38,42)
InChIKeyZVMZGJCQKZSDCI-UHFFFAOYSA-N
MW580.62 g/mol
LogP5.82
Rot. Bonds6

About 1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 67252893) has the molecular formula C31H29FN8O3 and a molecular weight of 580.62 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID67252893
Molecular FormulaC31H29FN8O3
Molecular Weight580.62 g/mol
Exact Mass580.23
IUPAC Name1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)n(-c2ccc3c(c2)C(=O)NCC3)n1
InChIInChI=1S/C31H29FN8O3/c1-31(2,3)27-15-28(40(39-27)20-5-4-18-8-10-34-29(41)23(18)12-20)38-30(42)37-25-7-6-21(13-24(25)32)43-22-9-11-33-26(14-22)19-16-35-36-17-19/h4-7,9,11-17H,8,10H2,1-3H3,(H,34,41)(H,35,36)(H2,37,38,42)
InChIKeyZVMZGJCQKZSDCI-UHFFFAOYSA-N
XLogP5.82
TPSA138.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 67252893) is 1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)n(-c2ccc3c(c2)C(=O)NCC3)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is ZVMZGJCQKZSDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O3/c1-31(2,3)27-15-28(40(39-27)20-5-4-18-8-10-34-29(41)23(18)12-20)38-30(42)37-25-7-6-21(13-24(25)32)43-22-9-11-33-26(14-22)19-16-35-36-17-19/h4-7,9,11-17H,8,10H2,1-3H3,(H,34,41)(H,35,36)(H2,37,38,42).
What are the key properties of 1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 580.62 g/mol, XLogP of 5.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 67252893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).