1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea

C24H22F5N5O2 — CID 87332911

IUPAC1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(F)cc2F)n(-c2ccc3c(c2)CCN3C(=O)C(F)(F)F)n1
InChIInChI=1S/C24H22F5N5O2/c1-23(2,3)19-12-20(31-22(36)30-17-6-4-14(25)11-16(17)26)34(32-19)15-5-7-18-13(10-15)8-9-33(18)21(35)24(27,28)29/h4-7,10-12H,8-9H2,1-3H3,(H2,30,31,36)
InChIKeyMIFNYFRGPGIQMY-UHFFFAOYSA-N
MW507.46 g/mol
LogP5.54
Rot. Bonds3

About 1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea

1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 87332911) has the molecular formula C24H22F5N5O2 and a molecular weight of 507.46 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea
PubChem CID87332911
Molecular FormulaC24H22F5N5O2
Molecular Weight507.46 g/mol
Exact Mass507.17
IUPAC Name1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(F)cc2F)n(-c2ccc3c(c2)CCN3C(=O)C(F)(F)F)n1
InChIInChI=1S/C24H22F5N5O2/c1-23(2,3)19-12-20(31-22(36)30-17-6-4-14(25)11-16(17)26)34(32-19)15-5-7-18-13(10-15)8-9-33(18)21(35)24(27,28)29/h4-7,10-12H,8-9H2,1-3H3,(H2,30,31,36)
InChIKeyMIFNYFRGPGIQMY-UHFFFAOYSA-N
XLogP5.54
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-acetyl-2,3-dihydroindol-7-yl)-3-(2,4-difluorophenyl)urea
CID 3415037
6-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 91515893
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297702
1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 58851667
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 69295198
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68827486
methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate
CID 150424991
1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58851706
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2,4-difluorobenzamide
CID 46087955

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea (CID 87332911) is 1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(F)cc2F)n(-c2ccc3c(c2)CCN3C(=O)C(F)(F)F)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is MIFNYFRGPGIQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N5O2/c1-23(2,3)19-12-20(31-22(36)30-17-6-4-14(25)11-16(17)26)34(32-19)15-5-7-18-13(10-15)8-9-33(18)21(35)24(27,28)29/h4-7,10-12H,8-9H2,1-3H3,(H2,30,31,36).
What are the key properties of 1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 507.46 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 87332911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).