4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C24H21ClF2N6 — CID 155071900

IUPAC4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2cc(F)c3c(c2)CCN3CCc2cc(F)ccc2Cl)n1
InChIInChI=1S/C24H21ClF2N6/c1-32-22(5-9-29-32)31-24-28-8-4-21(30-24)17-12-16-7-11-33(23(16)20(27)14-17)10-6-15-13-18(26)2-3-19(15)25/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H,28,30,31)
InChIKeyQZEPPGXMNQESNG-UHFFFAOYSA-N
MW466.92 g/mol
LogP5.16
Rot. Bonds6

About 4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 155071900) has the molecular formula C24H21ClF2N6 and a molecular weight of 466.92 g/mol. Its IUPAC name is 4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID155071900
Molecular FormulaC24H21ClF2N6
Molecular Weight466.92 g/mol
Exact Mass466.15
IUPAC Name4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2cc(F)c3c(c2)CCN3CCc2cc(F)ccc2Cl)n1
InChIInChI=1S/C24H21ClF2N6/c1-32-22(5-9-29-32)31-24-28-8-4-21(30-24)17-12-16-7-11-33(23(16)20(27)14-17)10-6-15-13-18(26)2-3-19(15)25/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H,28,30,31)
InChIKeyQZEPPGXMNQESNG-UHFFFAOYSA-N
XLogP5.16
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.92
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 155071900) is 4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2cc(F)c3c(c2)CCN3CCc2cc(F)ccc2Cl)n1.
What is the InChIKey of 4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is QZEPPGXMNQESNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N6/c1-32-22(5-9-29-32)31-24-28-8-4-21(30-24)17-12-16-7-11-33(23(16)20(27)14-17)10-6-15-13-18(26)2-3-19(15)25/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H,28,30,31).
What are the key properties of 4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 466.92 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2-chloro-5-fluorophenyl)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 155071900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).