4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine

C21H22ClFN6 — CID 138514394

IUPAC4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESC=C(Cl)NC(C)N1CCc2cc(-c3ccnc(Nc4ccnn4C)c3)cc(F)c21
InChIInChI=1S/C21H22ClFN6/c1-13(22)26-14(2)29-9-6-16-10-17(11-18(23)21(16)29)15-4-7-24-19(12-15)27-20-5-8-25-28(20)3/h4-5,7-8,10-12,14,26H,1,6,9H2,2-3H3,(H,24,27)
InChIKeyLHSWLNUXLQVKQF-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.37
Rot. Bonds6

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

4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine (PubChem CID 138514394) has the molecular formula C21H22ClFN6 and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
PubChem CID138514394
Molecular FormulaC21H22ClFN6
Molecular Weight412.90 g/mol
Exact Mass412.16
IUPAC Name4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESC=C(Cl)NC(C)N1CCc2cc(-c3ccnc(Nc4ccnn4C)c3)cc(F)c21
InChIInChI=1S/C21H22ClFN6/c1-13(22)26-14(2)29-9-6-16-10-17(11-18(23)21(16)29)15-4-7-24-19(12-15)27-20-5-8-25-28(20)3/h4-5,7-8,10-12,14,26H,1,6,9H2,2-3H3,(H,24,27)
InChIKeyLHSWLNUXLQVKQF-UHFFFAOYSA-N
XLogP4.37
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine (CID 138514394) is 4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine is C=C(Cl)NC(C)N1CCc2cc(-c3ccnc(Nc4ccnn4C)c3)cc(F)c21.
What is the InChIKey of 4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The InChIKey is LHSWLNUXLQVKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6/c1-13(22)26-14(2)29-9-6-16-10-17(11-18(23)21(16)29)15-4-7-24-19(12-15)27-20-5-8-25-28(20)3/h4-5,7-8,10-12,14,26H,1,6,9H2,2-3H3,(H,24,27).
What are the key properties of 4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine has a molecular weight of 412.90 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(1-chloroethenylamino)ethyl]-7-fluoro-2,3-dihydroindol-5-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 138514394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).