1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

C31H27FN6O2 — CID 69295207

IUPAC1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(-c3cccc4c3CNC4=O)ccc2F)n(-c2ccc3cnccc3c2)n1
InChIInChI=1S/C31H27FN6O2/c1-31(2,3)27-15-28(38(37-27)21-9-7-20-16-33-12-11-18(20)13-21)36-30(40)35-26-14-19(8-10-25(26)32)22-5-4-6-23-24(22)17-34-29(23)39/h4-16H,17H2,1-3H3,(H,34,39)(H2,35,36,40)
InChIKeyQSVRLQOLEJTWBO-UHFFFAOYSA-N
MW534.60 g/mol
LogP6.41
Rot. Bonds4

About 1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 69295207) has the molecular formula C31H27FN6O2 and a molecular weight of 534.60 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
PubChem CID69295207
Molecular FormulaC31H27FN6O2
Molecular Weight534.60 g/mol
Exact Mass534.22
IUPAC Name1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(-c3cccc4c3CNC4=O)ccc2F)n(-c2ccc3cnccc3c2)n1
InChIInChI=1S/C31H27FN6O2/c1-31(2,3)27-15-28(38(37-27)21-9-7-20-16-33-12-11-18(20)13-21)36-30(40)35-26-14-19(8-10-25(26)32)22-5-4-6-23-24(22)17-34-29(23)39/h4-16H,17H2,1-3H3,(H,34,39)(H2,35,36,40)
InChIKeyQSVRLQOLEJTWBO-UHFFFAOYSA-N
XLogP6.41
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69295910
1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69295281
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69294495
1-[1-(1,2-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69295295
1-[1-(1,3-benzoxazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69295214
1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 87332810
6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69481360
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea
CID 67254524
2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 67271500
1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea
CID 25066669
1-[1-(1,3-benzothiazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
CID 69295415
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea
CID 174574597

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 69295207) is 1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2cc(-c3cccc4c3CNC4=O)ccc2F)n(-c2ccc3cnccc3c2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The InChIKey is QSVRLQOLEJTWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O2/c1-31(2,3)27-15-28(38(37-27)21-9-7-20-16-33-12-11-18(20)13-21)36-30(40)35-26-14-19(8-10-25(26)32)22-5-4-6-23-24(22)17-34-29(23)39/h4-16H,17H2,1-3H3,(H,34,39)(H2,35,36,40).
What are the key properties of 1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 534.60 g/mol, XLogP of 6.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 69295207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).