3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one

C38H35Cl3F6N10O2 — CID 161111331

IUPAC3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one
SMILESCCCCCn1cc2c(C3C(=O)Nc4ccc(C(F)(F)F)cc43)nc(Cl)nc2n1.CCCCCn1cc2c(Cl)nc(Cl)nc2n1.O=C1Cc2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C19H17ClF3N5O.C10H12Cl2N4.C9H6F3NO/c1-2-3-4-7-28-9-12-15(25-18(20)26-16(12)27-28)14-11-8-10(19(21,22)23)5-6-13(11)24-17(14)29;1-2-3-4-5-16-6-7-8(11)13-10(12)14-9(7)15-16;10-9(11,12)6-1-2-7-5(3-6)4-8(14)13-7/h5-6,8-9,14H,2-4,7H2,1H3,(H,24,29);6H,2-5H2,1H3;1-3H,4H2,(H,13,14)
InChIKeyUJSQVVLKDQJJRY-UHFFFAOYSA-N
MW884.11 g/mol
LogP10.30
Rot. Bonds9

About 3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one

3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one (PubChem CID 161111331) has the molecular formula C38H35Cl3F6N10O2 and a molecular weight of 884.11 g/mol. Its IUPAC name is 3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one
PubChem CID161111331
Molecular FormulaC38H35Cl3F6N10O2
Molecular Weight884.11 g/mol
Exact Mass882.19
IUPAC Name3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one
SMILESCCCCCn1cc2c(C3C(=O)Nc4ccc(C(F)(F)F)cc43)nc(Cl)nc2n1.CCCCCn1cc2c(Cl)nc(Cl)nc2n1.O=C1Cc2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C19H17ClF3N5O.C10H12Cl2N4.C9H6F3NO/c1-2-3-4-7-28-9-12-15(25-18(20)26-16(12)27-28)14-11-8-10(19(21,22)23)5-6-13(11)24-17(14)29;1-2-3-4-5-16-6-7-8(11)13-10(12)14-9(7)15-16;10-9(11,12)6-1-2-7-5(3-6)4-8(14)13-7/h5-6,8-9,14H,2-4,7H2,1H3,(H,24,29);6H,2-5H2,1H3;1-3H,4H2,(H,13,14)
InChIKeyUJSQVVLKDQJJRY-UHFFFAOYSA-N
XLogP10.30
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.11
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one with MolForge

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Related Compounds

(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one
CID 145946114
US10030027, Example 246A
CID 129242764
US10030027, Example 252B
CID 129242904
US10030027, Example 243A
CID 129242941
US10030027, Example 247A
CID 129243305
US10071079, Example 888
CID 132272722
N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-propan-2-ylphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 145982306
3-(cyclopropylmethyl)-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one
CID 155521102
(3S)-3-(cyclopropylmethyl)-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one
CID 162673698
N-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropanecarboxamide
CID 72201681
N-[4-[3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropanecarboxamide
CID 72202260
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(4-chloro-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623162

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one?
The IUPAC name of 3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one (CID 161111331) is 3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one is CCCCCn1cc2c(C3C(=O)Nc4ccc(C(F)(F)F)cc43)nc(Cl)nc2n1.CCCCCn1cc2c(Cl)nc(Cl)nc2n1.O=C1Cc2cc(C(F)(F)F)ccc2N1.
What is the InChIKey of 3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one?
The InChIKey is UJSQVVLKDQJJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O.C10H12Cl2N4.C9H6F3NO/c1-2-3-4-7-28-9-12-15(25-18(20)26-16(12)27-28)14-11-8-10(19(21,22)23)5-6-13(11)24-17(14)29;1-2-3-4-5-16-6-7-8(11)13-10(12)14-9(7)15-16;10-9(11,12)6-1-2-7-5(3-6)4-8(14)13-7/h5-6,8-9,14H,2-4,7H2,1H3,(H,24,29);6H,2-5H2,1H3;1-3H,4H2,(H,13,14).
What are the key properties of 3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one?
3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one has a molecular weight of 884.11 g/mol, XLogP of 10.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-pentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4,6-dichloro-2-pentylpyrazolo[3,4-d]pyrimidine;5-(trifluoromethyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 161111331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).