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

C32H29F3N6O3 — CID 87332810

IUPAC1-[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
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)n(-c2ccc3c(c2)CCN3C(=O)C(F)(F)F)n1
InChIInChI=1S/C32H29F3N6O3/c1-31(2,3)26-16-27(41(39-26)21-11-12-25-19(15-21)13-14-40(25)29(43)32(33,34)35)38-30(44)37-20-9-7-18(8-10-20)22-5-4-6-23-24(22)17-36-28(23)42/h4-12,15-16H,13-14,17H2,1-3H3,(H,36,42)(H2,37,38,44)
InChIKeyPFAIHGFNCWIAJD-UHFFFAOYSA-N
MW602.62 g/mol
LogP6.18
Rot. Bonds4

About 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

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 (PubChem CID 87332810) has the molecular formula C32H29F3N6O3 and a molecular weight of 602.62 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-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[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
PubChem CID87332810
Molecular FormulaC32H29F3N6O3
Molecular Weight602.62 g/mol
Exact Mass602.23
IUPAC Name1-[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
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)n(-c2ccc3c(c2)CCN3C(=O)C(F)(F)F)n1
InChIInChI=1S/C32H29F3N6O3/c1-31(2,3)26-16-27(41(39-26)21-11-12-25-19(15-21)13-14-40(25)29(43)32(33,34)35)38-30(44)37-20-9-7-18(8-10-20)22-5-4-6-23-24(22)17-36-28(23)42/h4-12,15-16H,13-14,17H2,1-3H3,(H,36,42)(H2,37,38,44)
InChIKeyPFAIHGFNCWIAJD-UHFFFAOYSA-N
XLogP6.18
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69295281
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-[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-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea
CID 87332911
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-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69295910
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-isoquinolin-6-ylpyrazol-5-yl)-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69295207
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 5329880
1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-5-yl)pyrazol-5-yl]-3-(3-cyanophenyl)urea
CID 58851361
1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea
CID 5329877

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-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The IUPAC name of 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) is 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.
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-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The canonical SMILES for 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 is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)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-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The InChIKey is PFAIHGFNCWIAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3/c1-31(2,3)26-16-27(41(39-26)21-11-12-25-19(15-21)13-14-40(25)29(43)32(33,34)35)38-30(44)37-20-9-7-18(8-10-20)22-5-4-6-23-24(22)17-36-28(23)42/h4-12,15-16H,13-14,17H2,1-3H3,(H,36,42)(H2,37,38,44).
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-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
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 has a molecular weight of 602.62 g/mol, XLogP of 6.18, 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-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 87332810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).