1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C32H33FN8O2 — CID 69297722

IUPAC1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCN1CCc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccc(Oc4ccnc(-c5cn[nH]c5)c4)cc3F)ccc2C1
InChIInChI=1S/C32H33FN8O2/c1-32(2,3)29-16-30(41(39-29)23-6-5-21-19-40(4)12-10-20(21)13-23)38-31(42)37-27-8-7-24(14-26(27)33)43-25-9-11-34-28(15-25)22-17-35-36-18-22/h5-9,11,13-18H,10,12,19H2,1-4H3,(H,35,36)(H2,37,38,42)
InChIKeyINVVODJJTODLBK-UHFFFAOYSA-N
MW580.67 g/mol
LogP6.52
Rot. Bonds6

About 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69297722) has the molecular formula C32H33FN8O2 and a molecular weight of 580.67 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69297722
Molecular FormulaC32H33FN8O2
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCN1CCc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccc(Oc4ccnc(-c5cn[nH]c5)c4)cc3F)ccc2C1
InChIInChI=1S/C32H33FN8O2/c1-32(2,3)29-16-30(41(39-29)23-6-5-21-19-40(4)12-10-20(21)13-23)38-31(42)37-27-8-7-24(14-26(27)33)43-25-9-11-34-28(15-25)22-17-35-36-18-22/h5-9,11,13-18H,10,12,19H2,1-4H3,(H,35,36)(H2,37,38,42)
InChIKeyINVVODJJTODLBK-UHFFFAOYSA-N
XLogP6.52
TPSA112.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69297722) is 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CN1CCc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccc(Oc4ccnc(-c5cn[nH]c5)c4)cc3F)ccc2C1.
What is the InChIKey of 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is INVVODJJTODLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O2/c1-32(2,3)29-16-30(41(39-29)23-6-5-21-19-40(4)12-10-20(21)13-23)38-31(42)37-27-8-7-24(14-26(27)33)43-25-9-11-34-28(15-25)22-17-35-36-18-22/h5-9,11,13-18H,10,12,19H2,1-4H3,(H,35,36)(H2,37,38,42).
What are the key properties of 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 580.67 g/mol, XLogP of 6.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69297722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).